REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fm8_1_C DATA FIRST_RESID -12 DATA SEQUENCE HHSSGRENLY FQGMAKERRR AVLELLQRPG NARCADCGAP DPDWASYTLG DATA SEQUENCE VFICLSCSGI HRNIPQVSKV KSVRLDAWEE AQVEFMASHG NDAARARFES DATA SEQUENCE KVPSFYYRPT PSDCQLLREQ WIRAKYERQE FIYPEKQEPY SAGYREGFLW DATA SEQUENCE KRGRDNGQFL SRKFVLTERE GALKYFNRXX XXEPKAVMKI EHLNATFQPA DATA SEQUENCE KIGHPHGLQV TYLKDNSTRN IFIYHEDGKE IVDWFNALRA ARFHYLQVAF DATA SEQUENCE PGASDADLVP KLSRNYLKEG YMEKXXXXXX XXFRKRWFTM DDRRLMYFKD DATA SEQUENCE PLDAFARGEV FIGSKESGYT VLHGFPXXXX XXXWPHGITI VTPDRKFLFA DATA SEQUENCE CETESDQREW VAAFQKAVDR PMLPQEYAVE AHF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -12 H HA 0.000 nan 4.556 nan 0.000 0.296 -12 H C 0.000 175.450 175.328 0.203 0.000 0.993 -12 H CA 0.000 56.196 56.048 0.247 0.000 1.023 -12 H CB 0.000 29.892 29.762 0.217 0.000 1.292 -11 H N -0.504 118.631 119.070 0.109 0.000 2.824 -11 H HA 0.608 5.168 4.556 0.007 0.000 0.345 -11 H C -0.100 175.270 175.328 0.071 0.000 1.252 -11 H CA -0.080 55.974 56.048 0.010 0.000 1.246 -11 H CB 2.005 31.780 29.762 0.021 0.000 1.908 -11 H HN 0.876 nan 8.280 nan 0.000 0.601 -10 S N -0.519 115.240 115.700 0.099 0.000 2.681 -10 S HA 0.555 5.029 4.470 0.007 0.000 0.299 -10 S C -0.031 174.645 174.600 0.126 0.000 1.113 -10 S CA -0.683 57.618 58.200 0.169 0.000 1.013 -10 S CB 1.403 64.694 63.200 0.152 0.000 1.076 -10 S HN 0.816 nan 8.310 nan 0.000 0.534 -9 S N 0.088 115.854 115.700 0.110 0.000 2.430 -9 S HA 0.718 5.192 4.470 0.007 0.000 0.289 -9 S C 0.657 175.291 174.600 0.056 0.000 1.143 -9 S CA -0.185 58.060 58.200 0.074 0.000 1.067 -9 S CB -0.615 62.623 63.200 0.064 0.000 0.964 -9 S HN 2.005 nan 8.310 nan 0.000 0.485 -8 G N 0.360 109.187 108.800 0.044 0.000 2.316 -8 G HA2 0.456 4.420 3.960 0.007 0.000 0.349 -8 G HA3 0.456 4.420 3.960 0.007 0.000 0.349 -8 G C 0.513 175.429 174.900 0.028 0.000 1.274 -8 G CA 0.368 45.487 45.100 0.032 0.000 1.018 -8 G HN 1.371 nan 8.290 nan 0.000 0.486 -7 R N -1.092 119.421 120.500 0.022 0.000 2.120 -7 R HA 0.339 4.683 4.340 0.007 0.000 0.234 -7 R C 2.779 179.090 176.300 0.019 0.000 1.123 -7 R CA 2.982 59.092 56.100 0.017 0.000 0.975 -7 R CB -1.902 28.405 30.300 0.012 0.000 0.866 -7 R HN 2.020 nan 8.270 nan 0.000 0.446 -6 E N 0.886 121.099 120.200 0.020 0.000 2.051 -6 E HA -0.170 4.184 4.350 0.007 0.000 0.192 -6 E C 1.098 177.707 176.600 0.014 0.000 0.991 -6 E CA 0.623 57.031 56.400 0.013 0.000 0.799 -6 E CB -0.621 29.086 29.700 0.013 0.000 0.748 -6 E HN 0.829 nan 8.360 nan 0.000 0.449 -5 N N 0.174 118.894 118.700 0.034 0.000 2.669 -5 N HA -0.162 4.582 4.740 0.007 0.000 0.266 -5 N C -0.722 174.806 175.510 0.030 0.000 1.024 -5 N CA 0.114 53.218 53.050 0.091 0.000 0.766 -5 N CB -1.305 37.258 38.487 0.127 0.000 0.898 -5 N HN 0.469 nan 8.380 nan 0.000 0.548 -4 L N 2.267 123.383 121.223 -0.178 0.000 2.380 -4 L HA 0.168 4.512 4.340 0.007 0.000 0.273 -4 L C 0.501 176.858 176.870 -0.855 0.000 1.138 -4 L CA -0.586 53.981 54.840 -0.455 0.000 0.832 -4 L CB 0.377 42.119 42.059 -0.528 0.000 1.124 -4 L HN 0.233 nan 8.230 nan 0.000 0.454 -3 Y N 3.664 123.439 120.300 -0.875 0.000 2.316 -3 Y HA 0.425 4.979 4.550 0.007 0.000 0.331 -3 Y C -0.927 174.558 175.900 -0.692 0.000 1.083 -3 Y CA -0.582 56.980 58.100 -0.896 0.000 1.206 -3 Y CB 0.587 38.680 38.460 -0.612 0.000 1.195 -3 Y HN 0.226 nan 8.280 nan 0.000 0.497 -2 F N 5.269 124.712 119.950 -0.846 0.000 2.467 -2 F HA 0.332 4.863 4.527 0.007 0.000 0.336 -2 F C 0.923 176.159 175.800 -0.940 0.000 1.123 -2 F CA -0.750 56.847 58.000 -0.672 0.000 0.964 -2 F CB 2.005 40.804 39.000 -0.335 0.000 1.136 -2 F HN 0.603 nan 8.300 nan 0.000 0.447 -1 Q N 2.494 122.019 119.800 -0.458 0.000 2.107 -1 Q HA 0.405 4.749 4.340 0.007 0.000 0.195 -1 Q C 0.963 176.900 176.000 -0.105 0.000 0.964 -1 Q CA 1.106 56.733 55.803 -0.293 0.000 0.833 -1 Q CB 0.228 28.930 28.738 -0.061 0.000 0.910 -1 Q HN 1.004 nan 8.270 nan 0.000 0.465 0 G N -0.160 108.601 108.800 -0.066 0.000 2.685 0 G HA2 -0.193 3.771 3.960 0.007 0.000 0.387 0 G HA3 -0.193 3.771 3.960 0.007 0.000 0.387 0 G C -0.061 174.827 174.900 -0.020 0.000 1.324 0 G CA -0.124 44.951 45.100 -0.043 0.000 0.878 0 G HN 0.191 nan 8.290 nan 0.000 0.527 1 M N 0.919 120.507 119.600 -0.020 0.000 2.505 1 M HA 0.266 4.750 4.480 0.007 0.000 0.230 1 M C 2.411 178.709 176.300 -0.003 0.000 1.153 1 M CA 1.005 56.298 55.300 -0.011 0.000 0.997 1 M CB -0.868 31.721 32.600 -0.018 0.000 1.606 1 M HN 1.019 nan 8.290 nan 0.000 0.481 2 A N 1.511 124.332 122.820 0.002 0.000 1.865 2 A HA -0.172 4.152 4.320 0.007 0.000 0.217 2 A C 1.370 178.959 177.584 0.007 0.000 1.191 2 A CA 1.521 53.561 52.037 0.006 0.000 0.623 2 A CB -0.408 18.601 19.000 0.015 0.000 0.826 2 A HN 0.567 nan 8.150 nan 0.000 0.444 3 K N -1.597 118.813 120.400 0.018 0.000 3.078 3 K HA -0.275 4.049 4.320 0.007 0.000 0.261 3 K C 0.888 177.493 176.600 0.008 0.000 0.947 3 K CA 0.696 56.996 56.287 0.022 0.000 0.702 3 K CB -1.891 30.618 32.500 0.016 0.000 1.318 3 K HN 0.802 nan 8.250 nan 0.000 0.473 4 E N 1.023 121.230 120.200 0.012 0.000 2.110 4 E HA -0.185 4.169 4.350 0.007 0.000 0.193 4 E C 1.740 178.331 176.600 -0.016 0.000 0.988 4 E CA 1.576 57.975 56.400 -0.001 0.000 0.804 4 E CB -0.233 29.473 29.700 0.010 0.000 0.745 4 E HN 0.592 nan 8.360 nan 0.000 0.458 5 R N -0.681 119.822 120.500 0.006 0.000 2.066 5 R HA 0.037 4.381 4.340 0.007 0.000 0.232 5 R C 2.829 179.052 176.300 -0.127 0.000 1.131 5 R CA 1.167 57.262 56.100 -0.009 0.000 0.955 5 R CB -0.200 30.151 30.300 0.085 0.000 0.851 5 R HN 0.288 nan 8.270 nan 0.000 0.432 6 R N 0.450 120.897 120.500 -0.088 0.000 2.096 6 R HA -0.145 4.199 4.340 0.007 0.000 0.240 6 R C 2.396 178.583 176.300 -0.189 0.000 1.139 6 R CA 1.653 57.643 56.100 -0.183 0.000 0.952 6 R CB -0.214 30.075 30.300 -0.019 0.000 0.854 6 R HN 0.171 nan 8.270 nan 0.000 0.436 7 R N -0.240 120.195 120.500 -0.108 0.000 2.083 7 R HA -0.155 4.189 4.340 0.007 0.000 0.237 7 R C 2.321 178.551 176.300 -0.116 0.000 1.137 7 R CA 1.612 57.656 56.100 -0.094 0.000 0.951 7 R CB -0.366 29.899 30.300 -0.058 0.000 0.851 7 R HN 0.252 nan 8.270 nan 0.000 0.434 8 A N 0.299 123.047 122.820 -0.120 0.000 1.877 8 A HA -0.124 4.200 4.320 0.007 0.000 0.216 8 A C 2.286 179.774 177.584 -0.160 0.000 1.186 8 A CA 1.510 53.478 52.037 -0.114 0.000 0.620 8 A CB -0.534 18.415 19.000 -0.085 0.000 0.822 8 A HN 0.159 nan 8.150 nan 0.000 0.443 9 V N -0.298 119.451 119.914 -0.275 0.000 2.594 9 V HA -0.204 3.920 4.120 0.007 0.000 0.253 9 V C 2.449 178.409 176.094 -0.224 0.000 1.069 9 V CA 1.787 63.889 62.300 -0.330 0.000 1.082 9 V CB -0.713 30.619 31.823 -0.817 0.000 0.680 9 V HN 0.576 nan 8.190 nan 0.000 0.469 10 L N 1.374 122.467 121.223 -0.218 0.000 2.056 10 L HA -0.065 4.279 4.340 0.007 0.000 0.207 10 L C 2.651 179.413 176.870 -0.179 0.000 1.078 10 L CA 2.589 57.320 54.840 -0.183 0.000 0.749 10 L CB -0.979 40.995 42.059 -0.141 0.000 0.901 10 L HN 0.424 nan 8.230 nan 0.000 0.433 11 E N -0.057 120.056 120.200 -0.145 0.000 2.153 11 E HA -0.184 4.170 4.350 0.007 0.000 0.194 11 E C 2.077 178.593 176.600 -0.141 0.000 0.988 11 E CA 1.677 58.004 56.400 -0.122 0.000 0.811 11 E CB -1.172 28.475 29.700 -0.088 0.000 0.746 11 E HN 0.679 nan 8.360 nan 0.000 0.466 12 L N -0.233 120.901 121.223 -0.148 0.000 2.187 12 L HA -0.115 4.229 4.340 0.007 0.000 0.213 12 L C 2.741 179.409 176.870 -0.338 0.000 1.100 12 L CA 0.891 55.644 54.840 -0.143 0.000 0.765 12 L CB -0.440 41.634 42.059 0.024 0.000 0.904 12 L HN 0.295 nan 8.230 nan 0.000 0.437 13 L N -0.528 120.406 121.223 -0.482 0.000 2.353 13 L HA -0.171 4.173 4.340 0.007 0.000 0.220 13 L C 2.419 179.120 176.870 -0.281 0.000 1.133 13 L CA 0.613 55.130 54.840 -0.537 0.000 0.798 13 L CB -0.345 41.449 42.059 -0.442 0.000 0.922 13 L HN 0.386 nan 8.230 nan 0.000 0.445 14 Q N -0.229 119.453 119.800 -0.197 0.000 2.424 14 Q HA 0.080 4.424 4.340 0.007 0.000 0.204 14 Q C 0.625 176.570 176.000 -0.092 0.000 0.933 14 Q CA 0.353 56.083 55.803 -0.122 0.000 0.929 14 Q CB 0.083 28.763 28.738 -0.096 0.000 1.037 14 Q HN 0.455 nan 8.270 nan 0.000 0.511 15 R N 1.751 122.193 120.500 -0.097 0.000 2.694 15 R HA 0.140 4.484 4.340 0.007 0.000 0.268 15 R C -2.159 174.120 176.300 -0.035 0.000 1.061 15 R CA -1.546 54.523 56.100 -0.053 0.000 1.133 15 R CB -0.362 29.920 30.300 -0.031 0.000 1.020 15 R HN -0.050 nan 8.270 nan 0.000 0.475 16 P HA -0.038 nan 4.420 nan 0.000 0.265 16 P C 0.552 177.861 177.300 0.015 0.000 1.193 16 P CA 0.770 63.867 63.100 -0.004 0.000 0.765 16 P CB 0.562 32.261 31.700 -0.002 0.000 0.823 17 G N 3.097 111.910 108.800 0.021 0.000 2.225 17 G HA2 -0.261 3.703 3.960 0.007 0.000 0.254 17 G HA3 -0.261 3.703 3.960 0.007 0.000 0.254 17 G C 0.830 175.770 174.900 0.067 0.000 0.988 17 G CA -0.116 45.012 45.100 0.047 0.000 0.625 17 G HN 0.526 nan 8.290 nan 0.000 0.527 18 N N 0.639 119.360 118.700 0.036 0.000 2.235 18 N HA 0.476 5.220 4.740 0.007 0.000 0.209 18 N C 1.874 177.369 175.510 -0.025 0.000 1.122 18 N CA 0.900 53.965 53.050 0.025 0.000 0.845 18 N CB 0.282 38.714 38.487 -0.091 0.000 1.004 18 N HN 0.638 nan 8.380 nan 0.000 0.499 19 A N 0.284 123.102 122.820 -0.005 0.000 2.067 19 A HA 0.079 4.403 4.320 0.007 0.000 0.217 19 A C 0.996 178.589 177.584 0.014 0.000 1.156 19 A CA 0.821 52.849 52.037 -0.014 0.000 0.683 19 A CB 0.254 19.248 19.000 -0.010 0.000 0.808 19 A HN 0.094 nan 8.150 nan 0.000 0.455 20 R N -2.113 118.416 120.500 0.048 0.000 2.837 20 R HA 0.381 4.725 4.340 0.007 0.000 0.271 20 R C -0.915 175.453 176.300 0.114 0.000 0.993 20 R CA -0.715 55.427 56.100 0.069 0.000 0.931 20 R CB 1.209 31.545 30.300 0.058 0.000 1.206 20 R HN 0.247 nan 8.270 nan 0.000 0.474 21 C N 1.728 121.101 119.300 0.122 0.000 2.596 21 C HA 0.129 4.594 4.460 0.007 0.000 0.414 21 C C 1.985 177.082 174.990 0.178 0.000 1.396 21 C CA 0.280 59.393 59.018 0.158 0.000 1.698 21 C CB -0.590 27.236 27.740 0.143 0.000 2.572 21 C HN 0.935 nan 8.230 nan 0.000 0.604 22 A N 3.860 126.808 122.820 0.212 0.000 2.024 22 A HA -0.110 4.214 4.320 0.007 0.000 0.220 22 A C 1.855 179.613 177.584 0.290 0.000 1.164 22 A CA 2.241 54.423 52.037 0.242 0.000 0.643 22 A CB -0.267 18.890 19.000 0.261 0.000 0.806 22 A HN 0.950 nan 8.150 nan 0.000 0.451 23 D N -1.686 118.898 120.400 0.306 0.000 2.490 23 D HA 0.003 4.647 4.640 0.007 0.000 0.244 23 D C 1.883 178.405 176.300 0.370 0.000 0.979 23 D CA 1.449 55.696 54.000 0.411 0.000 0.924 23 D CB -0.223 40.823 40.800 0.411 0.000 1.075 23 D HN 0.628 nan 8.370 nan 0.000 0.488 24 C N -1.464 117.964 119.300 0.214 0.000 3.230 24 C HA 0.683 5.147 4.460 0.007 0.000 0.300 24 C C 1.745 176.767 174.990 0.052 0.000 1.292 24 C CA 0.516 59.596 59.018 0.103 0.000 1.707 24 C CB 0.386 28.180 27.740 0.089 0.000 2.181 24 C HN 0.380 nan 8.230 nan 0.000 0.655 25 G N 1.182 110.031 108.800 0.082 0.000 2.176 25 G HA2 0.098 4.062 3.960 0.007 0.000 0.253 25 G HA3 0.098 4.062 3.960 0.007 0.000 0.253 25 G C 0.296 175.223 174.900 0.046 0.000 0.979 25 G CA 0.280 45.412 45.100 0.053 0.000 0.641 25 G HN 1.634 nan 8.290 nan 0.000 0.530 26 A N 1.451 124.305 122.820 0.057 0.000 2.520 26 A HA 0.585 4.909 4.320 0.007 0.000 0.245 26 A C -0.981 176.635 177.584 0.054 0.000 1.072 26 A CA -0.192 51.875 52.037 0.050 0.000 0.761 26 A CB 0.187 19.222 19.000 0.057 0.000 1.004 26 A HN 0.289 nan 8.150 nan 0.000 0.499 27 P HA 0.126 nan 4.420 nan 0.000 0.269 27 P C -0.769 176.555 177.300 0.040 0.000 1.209 27 P CA 0.208 63.327 63.100 0.033 0.000 0.776 27 P CB 0.304 32.015 31.700 0.018 0.000 0.876 28 D N -1.027 119.391 120.400 0.030 0.000 2.848 28 D HA -0.087 4.557 4.640 0.007 0.000 0.245 28 D C -1.953 174.383 176.300 0.060 0.000 1.122 28 D CA 0.258 54.272 54.000 0.024 0.000 0.769 28 D CB -1.508 39.302 40.800 0.017 0.000 1.025 28 D HN 0.386 nan 8.370 nan 0.000 0.423 29 P HA 0.108 nan 4.420 nan 0.000 0.271 29 P C 0.344 177.739 177.300 0.158 0.000 1.216 29 P CA 0.201 63.398 63.100 0.162 0.000 0.776 29 P CB 0.780 32.606 31.700 0.211 0.000 0.881 30 D N 0.115 120.652 120.400 0.228 0.000 2.527 30 D HA 0.138 4.782 4.640 0.007 0.000 0.224 30 D C -0.474 175.814 176.300 -0.019 0.000 1.217 30 D CA -0.090 53.969 54.000 0.100 0.000 0.819 30 D CB -0.364 40.455 40.800 0.032 0.000 1.061 30 D HN 0.268 nan 8.370 nan 0.000 0.515 31 W N 0.962 122.370 121.300 0.181 0.000 2.850 31 W HA 0.793 5.458 4.660 0.007 0.000 0.349 31 W C -0.554 176.082 176.519 0.196 0.000 1.133 31 W CA -0.987 56.462 57.345 0.173 0.000 1.117 31 W CB 1.785 31.287 29.460 0.070 0.000 1.442 31 W HN -0.022 nan 8.180 nan 0.000 0.575 32 A N 0.909 123.962 122.820 0.387 0.000 2.520 32 A HA 0.615 4.939 4.320 0.007 0.000 0.298 32 A C -1.282 176.326 177.584 0.040 0.000 1.051 32 A CA -0.651 51.466 52.037 0.134 0.000 0.690 32 A CB 1.657 20.805 19.000 0.246 0.000 1.281 32 A HN 0.415 nan 8.150 nan 0.000 0.402 33 S N 0.962 116.563 115.700 -0.166 0.000 2.422 33 S HA 0.462 4.936 4.470 0.007 0.000 0.298 33 S C 0.389 174.899 174.600 -0.151 0.000 1.118 33 S CA -0.349 57.699 58.200 -0.253 0.000 1.083 33 S CB 0.026 63.002 63.200 -0.374 0.000 0.971 33 S HN 1.177 nan 8.310 nan 0.000 0.478 34 Y N 2.921 123.154 120.300 -0.111 0.000 2.482 34 Y HA 0.198 4.753 4.550 0.007 0.000 0.270 34 Y C 1.826 177.560 175.900 -0.277 0.000 1.152 34 Y CA 0.623 58.693 58.100 -0.050 0.000 1.292 34 Y CB -1.053 37.372 38.460 -0.059 0.000 1.070 34 Y HN 0.630 nan 8.280 nan 0.000 0.528 35 T N -2.397 111.841 114.554 -0.527 0.000 3.044 35 T HA 0.154 4.508 4.350 0.007 0.000 0.255 35 T C 1.429 175.900 174.700 -0.381 0.000 1.073 35 T CA 0.599 62.342 62.100 -0.595 0.000 1.125 35 T CB -0.477 68.104 68.868 -0.479 0.000 0.908 35 T HN 0.432 nan 8.240 nan 0.000 0.480 36 L N 0.524 121.633 121.223 -0.191 0.000 2.513 36 L HA 0.417 4.761 4.340 0.007 0.000 0.222 36 L C 1.836 178.827 176.870 0.201 0.000 1.096 36 L CA 0.368 55.193 54.840 -0.025 0.000 0.857 36 L CB -0.323 41.507 42.059 -0.382 0.000 1.026 36 L HN 0.538 nan 8.230 nan 0.000 0.469 37 G N 1.638 110.565 108.800 0.211 0.000 2.225 37 G HA2 -0.214 3.750 3.960 0.007 0.000 0.264 37 G HA3 -0.214 3.750 3.960 0.007 0.000 0.264 37 G C 0.026 174.935 174.900 0.015 0.000 1.060 37 G CA 0.314 45.526 45.100 0.186 0.000 0.833 37 G HN 0.258 nan 8.290 nan 0.000 0.498 38 V N -3.304 116.540 119.914 -0.116 0.000 2.919 38 V HA 0.925 5.049 4.120 0.007 0.000 0.316 38 V C -0.065 175.837 176.094 -0.320 0.000 1.077 38 V CA -2.077 60.154 62.300 -0.115 0.000 0.977 38 V CB 1.892 33.705 31.823 -0.017 0.000 1.039 38 V HN 0.274 nan 8.190 nan 0.000 0.441 39 F N 3.655 123.660 119.950 0.092 0.000 2.444 39 F HA 0.816 5.347 4.527 0.007 0.000 0.342 39 F C 0.211 176.063 175.800 0.087 0.000 1.121 39 F CA -0.576 57.481 58.000 0.094 0.000 0.997 39 F CB 1.713 40.764 39.000 0.085 0.000 1.130 39 F HN 0.669 nan 8.300 nan 0.000 0.454 40 I N 0.449 121.172 120.570 0.255 0.000 2.969 40 I HA 0.671 4.845 4.170 0.007 0.000 0.307 40 I C -0.300 175.955 176.117 0.230 0.000 1.149 40 I CA -1.174 60.226 61.300 0.167 0.000 1.008 40 I CB 1.625 39.612 38.000 -0.022 0.000 1.232 40 I HN 0.635 nan 8.210 nan 0.000 0.435 41 C N 2.543 121.945 119.300 0.170 0.000 2.553 41 C HA 0.378 4.842 4.460 0.007 0.000 0.345 41 C C 1.821 176.852 174.990 0.070 0.000 1.369 41 C CA -0.527 58.594 59.018 0.172 0.000 2.447 41 C CB 0.862 28.671 27.740 0.115 0.000 2.358 41 C HN 0.963 nan 8.230 nan 0.000 0.676 42 L N 1.928 123.184 121.223 0.056 0.000 2.012 42 L HA -0.059 4.285 4.340 0.007 0.000 0.210 42 L C 2.766 179.465 176.870 -0.286 0.000 1.073 42 L CA 2.708 57.395 54.840 -0.256 0.000 0.748 42 L CB -1.245 40.815 42.059 0.002 0.000 0.891 42 L HN 1.010 nan 8.230 nan 0.000 0.431 43 S N -1.717 113.918 115.700 -0.107 0.000 2.368 43 S HA -0.221 4.253 4.470 0.007 0.000 0.225 43 S C 2.139 176.702 174.600 -0.062 0.000 1.030 43 S CA 1.561 59.714 58.200 -0.078 0.000 0.999 43 S CB -0.767 62.421 63.200 -0.021 0.000 0.844 43 S HN 0.671 nan 8.310 nan 0.000 0.459 44 C N 1.896 121.188 119.300 -0.013 0.000 2.440 44 C HA 0.028 4.492 4.460 0.007 0.000 0.278 44 C C 3.264 178.296 174.990 0.070 0.000 1.295 44 C CA 0.979 60.045 59.018 0.081 0.000 1.738 44 C CB -1.515 26.319 27.740 0.156 0.000 1.987 44 C HN 0.869 nan 8.230 nan 0.000 0.492 45 S N 1.431 117.049 115.700 -0.137 0.000 2.383 45 S HA -0.086 4.388 4.470 0.007 0.000 0.229 45 S C 2.033 176.501 174.600 -0.221 0.000 1.030 45 S CA 1.746 59.790 58.200 -0.259 0.000 1.002 45 S CB -1.013 61.815 63.200 -0.619 0.000 0.829 45 S HN 0.589 nan 8.310 nan 0.000 0.467 46 G N 1.794 110.442 108.800 -0.252 0.000 2.442 46 G HA2 -0.089 3.875 3.960 0.007 0.000 0.219 46 G HA3 -0.089 3.875 3.960 0.007 0.000 0.219 46 G C 1.402 176.250 174.900 -0.086 0.000 1.141 46 G CA 1.032 46.026 45.100 -0.177 0.000 0.763 46 G HN 0.590 nan 8.290 nan 0.000 0.554 47 I N -0.367 120.181 120.570 -0.037 0.000 2.286 47 I HA -0.118 4.056 4.170 0.007 0.000 0.245 47 I C 2.490 178.580 176.117 -0.047 0.000 1.104 47 I CA 0.840 62.123 61.300 -0.029 0.000 1.397 47 I CB -0.369 37.628 38.000 -0.005 0.000 1.072 47 I HN 0.180 nan 8.210 nan 0.000 0.417 48 H N 0.943 119.953 119.070 -0.100 0.000 2.426 48 H HA -0.136 4.425 4.556 0.007 0.000 0.298 48 H C 2.328 177.572 175.328 -0.141 0.000 1.107 48 H CA 1.307 57.276 56.048 -0.132 0.000 1.298 48 H CB -0.038 29.625 29.762 -0.165 0.000 1.377 48 H HN 0.325 nan 8.280 nan 0.000 0.519 49 R N 0.483 120.970 120.500 -0.022 0.000 2.148 49 R HA -0.075 4.269 4.340 0.007 0.000 0.227 49 R C 1.529 177.789 176.300 -0.066 0.000 1.103 49 R CA 0.668 56.730 56.100 -0.063 0.000 0.983 49 R CB 0.044 30.294 30.300 -0.083 0.000 0.874 49 R HN 0.326 nan 8.270 nan 0.000 0.451 50 N N 0.581 119.241 118.700 -0.066 0.000 2.571 50 N HA -0.035 4.709 4.740 0.007 0.000 0.189 50 N C 0.356 175.824 175.510 -0.070 0.000 1.154 50 N CA 0.889 53.901 53.050 -0.063 0.000 0.907 50 N CB 0.298 38.751 38.487 -0.058 0.000 0.977 50 N HN 0.269 nan 8.380 nan 0.000 0.449 51 I N 0.839 121.356 120.570 -0.088 0.000 2.953 51 I HA 0.169 4.343 4.170 0.007 0.000 0.325 51 I C -1.681 174.373 176.117 -0.104 0.000 1.421 51 I CA -1.258 59.983 61.300 -0.098 0.000 0.845 51 I CB 1.544 39.465 38.000 -0.131 0.000 2.186 51 I HN -0.237 nan 8.210 nan 0.000 0.604 52 P HA -0.186 nan 4.420 nan 0.000 0.219 52 P C 1.155 178.392 177.300 -0.104 0.000 1.146 52 P CA 1.323 64.364 63.100 -0.098 0.000 0.808 52 P CB 0.274 31.929 31.700 -0.075 0.000 0.779 53 Q N -0.683 119.066 119.800 -0.085 0.000 2.369 53 Q HA -0.002 4.342 4.340 0.007 0.000 0.206 53 Q C 2.020 177.967 176.000 -0.088 0.000 0.963 53 Q CA 0.859 56.616 55.803 -0.075 0.000 0.894 53 Q CB -0.327 28.378 28.738 -0.053 0.000 0.965 53 Q HN 0.263 nan 8.270 nan 0.000 0.475 54 V N -1.256 118.592 119.914 -0.110 0.000 3.013 54 V HA 0.124 4.248 4.120 0.007 0.000 0.238 54 V C 0.657 176.634 176.094 -0.195 0.000 1.161 54 V CA 0.364 62.588 62.300 -0.127 0.000 1.170 54 V CB 1.082 32.837 31.823 -0.113 0.000 0.917 54 V HN 0.000 nan 8.190 nan 0.000 0.478 55 S N 0.456 116.033 115.700 -0.206 0.000 2.561 55 S HA 0.567 5.041 4.470 0.007 0.000 0.303 55 S C -0.933 173.502 174.600 -0.274 0.000 1.110 55 S CA -0.654 57.403 58.200 -0.239 0.000 1.034 55 S CB 0.918 64.059 63.200 -0.098 0.000 1.010 55 S HN 0.349 nan 8.310 nan 0.000 0.482 56 K N 2.722 122.838 120.400 -0.472 0.000 2.292 56 K HA 0.602 4.926 4.320 0.007 0.000 0.257 56 K C -0.746 175.480 176.600 -0.623 0.000 0.940 56 K CA -0.878 55.077 56.287 -0.553 0.000 0.811 56 K CB 1.919 33.976 32.500 -0.737 0.000 1.120 56 K HN 0.477 nan 8.250 nan 0.000 0.428 57 V N -0.393 119.371 119.914 -0.249 0.000 2.581 57 V HA 0.609 4.733 4.120 0.007 0.000 0.303 57 V C -0.856 175.310 176.094 0.120 0.000 1.041 57 V CA -0.720 61.553 62.300 -0.046 0.000 0.907 57 V CB 1.420 33.247 31.823 0.007 0.000 0.994 57 V HN 0.671 nan 8.190 nan 0.000 0.442 58 K N 2.536 123.034 120.400 0.163 0.000 2.422 58 K HA 0.564 4.888 4.320 0.007 0.000 0.251 58 K C -0.532 176.165 176.600 0.161 0.000 0.933 58 K CA -0.552 55.762 56.287 0.044 0.000 0.798 58 K CB 2.221 34.367 32.500 -0.590 0.000 1.238 58 K HN 0.858 nan 8.250 nan 0.000 0.428 59 S N 1.084 116.634 115.700 -0.250 0.000 2.549 59 S HA 0.040 4.514 4.470 0.007 0.000 0.283 59 S C 1.322 175.908 174.600 -0.024 0.000 1.320 59 S CA -0.565 57.164 58.200 -0.785 0.000 1.058 59 S CB 0.696 63.252 63.200 -1.074 0.000 0.882 59 S HN 0.410 nan 8.310 nan 0.000 0.498 60 V N 6.276 126.187 119.914 -0.006 0.000 2.427 60 V HA -0.112 4.012 4.120 0.007 0.000 0.248 60 V C 2.383 178.518 176.094 0.069 0.000 1.051 60 V CA 1.865 64.260 62.300 0.159 0.000 1.048 60 V CB -0.637 31.221 31.823 0.059 0.000 0.666 60 V HN 0.798 nan 8.190 nan 0.000 0.456 61 R N -0.951 119.522 120.500 -0.045 0.000 2.167 61 R HA 0.268 4.612 4.340 0.007 0.000 0.201 61 R C 1.916 178.202 176.300 -0.024 0.000 1.024 61 R CA 0.442 56.517 56.100 -0.041 0.000 1.053 61 R CB 0.009 30.264 30.300 -0.074 0.000 0.987 61 R HN 0.349 nan 8.270 nan 0.000 0.493 62 L N 0.415 121.585 121.223 -0.089 0.000 2.567 62 L HA 0.162 4.506 4.340 0.007 0.000 0.225 62 L C -0.080 176.768 176.870 -0.036 0.000 1.119 62 L CA 0.261 55.058 54.840 -0.072 0.000 0.871 62 L CB 0.126 42.114 42.059 -0.118 0.000 1.036 62 L HN 0.051 nan 8.230 nan 0.000 0.459 63 D N 0.208 120.607 120.400 -0.001 0.000 2.252 63 D HA 0.480 5.124 4.640 0.007 0.000 0.245 63 D C -0.362 175.993 176.300 0.093 0.000 1.009 63 D CA -0.168 53.821 54.000 -0.019 0.000 0.870 63 D CB 2.487 43.196 40.800 -0.151 0.000 1.251 63 D HN -0.058 nan 8.370 nan 0.000 0.460 64 A N 1.584 124.411 122.820 0.011 0.000 2.354 64 A HA 0.477 4.801 4.320 0.007 0.000 0.269 64 A C -1.124 176.442 177.584 -0.031 0.000 1.109 64 A CA -0.260 51.820 52.037 0.072 0.000 0.800 64 A CB 0.355 19.367 19.000 0.020 0.000 1.045 64 A HN 0.482 nan 8.150 nan 0.000 0.489 65 W N 0.393 121.653 121.300 -0.066 0.000 2.761 65 W HA 0.501 5.165 4.660 0.007 0.000 0.340 65 W C 0.019 176.483 176.519 -0.091 0.000 1.072 65 W CA -0.302 56.983 57.345 -0.099 0.000 1.215 65 W CB 1.349 30.769 29.460 -0.067 0.000 1.420 65 W HN 0.708 nan 8.180 nan 0.000 0.519 66 E N 1.200 121.447 120.200 0.078 0.000 2.283 66 E HA 0.083 4.438 4.350 0.007 0.000 0.267 66 E C 0.776 177.440 176.600 0.107 0.000 1.045 66 E CA -0.658 55.766 56.400 0.040 0.000 0.884 66 E CB 1.467 31.131 29.700 -0.060 0.000 1.106 66 E HN 0.375 nan 8.360 nan 0.000 0.408 67 E N 1.407 121.654 120.200 0.077 0.000 2.085 67 E HA -0.211 4.143 4.350 0.007 0.000 0.194 67 E C 1.878 178.538 176.600 0.101 0.000 0.994 67 E CA 1.426 57.876 56.400 0.083 0.000 0.801 67 E CB -0.258 29.477 29.700 0.058 0.000 0.743 67 E HN 0.639 nan 8.360 nan 0.000 0.453 68 A N 0.938 123.809 122.820 0.086 0.000 1.933 68 A HA -0.241 4.083 4.320 0.007 0.000 0.218 68 A C 2.119 179.805 177.584 0.170 0.000 1.175 68 A CA 1.711 53.814 52.037 0.110 0.000 0.628 68 A CB -0.503 18.540 19.000 0.071 0.000 0.814 68 A HN 0.272 nan 8.150 nan 0.000 0.444 69 Q N -0.546 119.340 119.800 0.143 0.000 2.079 69 Q HA -0.096 4.248 4.340 0.007 0.000 0.200 69 Q C 2.081 178.326 176.000 0.409 0.000 0.974 69 Q CA 1.606 57.552 55.803 0.238 0.000 0.840 69 Q CB -0.327 28.430 28.738 0.031 0.000 0.898 69 Q HN 0.510 nan 8.270 nan 0.000 0.430 70 V N 0.639 120.735 119.914 0.302 0.000 2.427 70 V HA -0.233 3.891 4.120 0.007 0.000 0.248 70 V C 2.158 178.337 176.094 0.143 0.000 1.051 70 V CA 1.914 64.297 62.300 0.139 0.000 1.048 70 V CB -0.481 31.364 31.823 0.037 0.000 0.666 70 V HN 0.277 nan 8.190 nan 0.000 0.456 71 E N -0.667 119.634 120.200 0.168 0.000 2.072 71 E HA -0.190 4.164 4.350 0.007 0.000 0.191 71 E C 1.838 178.557 176.600 0.198 0.000 0.985 71 E CA 1.291 57.780 56.400 0.149 0.000 0.801 71 E CB -0.572 29.209 29.700 0.134 0.000 0.750 71 E HN 0.728 nan 8.360 nan 0.000 0.452 72 F N 1.029 121.067 119.950 0.147 0.000 2.065 72 F HA -0.280 4.252 4.527 0.007 0.000 0.298 72 F C 2.285 178.214 175.800 0.216 0.000 1.112 72 F CA 1.911 60.012 58.000 0.169 0.000 1.212 72 F CB -0.251 38.798 39.000 0.081 0.000 0.975 72 F HN 0.108 nan 8.300 nan 0.000 0.476 73 M N 0.193 119.970 119.600 0.295 0.000 2.149 73 M HA -0.182 4.303 4.480 0.007 0.000 0.261 73 M C 2.482 178.867 176.300 0.141 0.000 1.064 73 M CA 1.695 57.099 55.300 0.173 0.000 1.102 73 M CB -2.225 30.445 32.600 0.117 0.000 1.369 73 M HN 0.311 nan 8.290 nan 0.000 0.408 74 A N 0.436 123.321 122.820 0.110 0.000 1.930 74 A HA -0.090 4.234 4.320 0.007 0.000 0.217 74 A C 2.285 179.880 177.584 0.019 0.000 1.175 74 A CA 2.019 54.096 52.037 0.065 0.000 0.627 74 A CB -0.784 18.242 19.000 0.044 0.000 0.815 74 A HN 0.617 nan 8.150 nan 0.000 0.443 75 S N -1.688 114.008 115.700 -0.007 0.000 2.593 75 S HA 0.203 4.677 4.470 0.007 0.000 0.217 75 S C 0.823 175.175 174.600 -0.413 0.000 0.966 75 S CA 0.478 58.585 58.200 -0.154 0.000 0.914 75 S CB -0.300 62.807 63.200 -0.156 0.000 0.776 75 S HN 0.693 nan 8.310 nan 0.000 0.523 76 H N 0.795 119.757 119.070 -0.181 0.000 4.854 76 H HA 0.723 5.284 4.556 0.007 0.000 0.255 76 H C 1.062 176.387 175.328 -0.005 0.000 1.334 76 H CA 0.338 56.295 56.048 -0.151 0.000 0.630 76 H CB -0.162 29.415 29.762 -0.308 0.000 1.417 76 H HN 0.467 nan 8.280 nan 0.000 0.481 77 G N -0.266 108.662 108.800 0.214 0.000 2.631 77 G HA2 -0.247 3.717 3.960 0.007 0.000 0.504 77 G HA3 -0.247 3.717 3.960 0.007 0.000 0.504 77 G C 0.001 175.037 174.900 0.225 0.000 1.306 77 G CA 0.037 45.282 45.100 0.241 0.000 0.897 77 G HN 0.453 nan 8.290 nan 0.000 0.520 78 N N 0.043 118.893 118.700 0.249 0.000 2.216 78 N HA 0.005 4.749 4.740 0.007 0.000 0.183 78 N C 1.657 177.273 175.510 0.178 0.000 1.017 78 N CA 1.497 54.682 53.050 0.225 0.000 0.861 78 N CB -0.222 38.401 38.487 0.227 0.000 0.986 78 N HN 0.517 nan 8.380 nan 0.000 0.428 79 D N 0.687 121.168 120.400 0.134 0.000 2.097 79 D HA -0.024 4.620 4.640 0.007 0.000 0.195 79 D C 1.795 178.144 176.300 0.081 0.000 0.989 79 D CA 1.137 55.191 54.000 0.090 0.000 0.827 79 D CB -0.327 40.508 40.800 0.057 0.000 0.966 79 D HN 0.213 nan 8.370 nan 0.000 0.456 80 A N 0.791 123.660 122.820 0.080 0.000 1.933 80 A HA -0.065 4.259 4.320 0.007 0.000 0.218 80 A C 2.261 179.915 177.584 0.115 0.000 1.175 80 A CA 2.236 54.307 52.037 0.055 0.000 0.628 80 A CB -0.623 18.381 19.000 0.006 0.000 0.814 80 A HN 0.243 nan 8.150 nan 0.000 0.444 81 A N -0.567 122.385 122.820 0.220 0.000 1.929 81 A HA -0.060 4.264 4.320 0.007 0.000 0.216 81 A C 2.198 179.965 177.584 0.306 0.000 1.176 81 A CA 1.220 53.489 52.037 0.386 0.000 0.628 81 A CB -0.399 18.897 19.000 0.494 0.000 0.816 81 A HN 0.525 nan 8.150 nan 0.000 0.444 82 R N -0.424 120.193 120.500 0.196 0.000 2.083 82 R HA -0.150 4.194 4.340 0.007 0.000 0.237 82 R C 2.418 178.756 176.300 0.064 0.000 1.137 82 R CA 1.426 57.602 56.100 0.127 0.000 0.951 82 R CB -0.417 29.940 30.300 0.096 0.000 0.851 82 R HN 0.509 nan 8.270 nan 0.000 0.434 83 A N 0.700 123.540 122.820 0.032 0.000 1.968 83 A HA -0.155 4.169 4.320 0.007 0.000 0.217 83 A C 2.083 179.624 177.584 -0.072 0.000 1.169 83 A CA 1.265 53.291 52.037 -0.019 0.000 0.638 83 A CB -0.317 18.668 19.000 -0.026 0.000 0.812 83 A HN 0.259 nan 8.150 nan 0.000 0.446 84 R N -1.629 118.802 120.500 -0.116 0.000 2.052 84 R HA 0.060 4.404 4.340 0.007 0.000 0.224 84 R C 1.491 177.566 176.300 -0.374 0.000 1.149 84 R CA 1.571 57.476 56.100 -0.324 0.000 0.962 84 R CB -0.335 29.649 30.300 -0.526 0.000 0.856 84 R HN 0.426 nan 8.270 nan 0.000 0.433 85 F N 0.327 120.276 119.950 -0.002 0.000 2.698 85 F HA 0.221 4.752 4.527 0.007 0.000 0.295 85 F C 1.030 176.790 175.800 -0.068 0.000 1.124 85 F CA 0.292 58.256 58.000 -0.059 0.000 1.426 85 F CB 0.534 39.482 39.000 -0.087 0.000 1.120 85 F HN 0.045 nan 8.300 nan 0.000 0.583 86 E N -0.654 119.595 120.200 0.082 0.000 2.585 86 E HA 0.063 4.417 4.350 0.007 0.000 0.206 86 E C 1.534 178.119 176.600 -0.024 0.000 1.007 86 E CA -0.094 56.305 56.400 -0.002 0.000 1.028 86 E CB 0.467 30.172 29.700 0.008 0.000 1.087 86 E HN 0.082 nan 8.360 nan 0.000 0.455 87 S N 1.383 117.076 115.700 -0.012 0.000 2.356 87 S HA -0.097 4.377 4.470 0.007 0.000 0.223 87 S C 0.966 175.551 174.600 -0.025 0.000 1.032 87 S CA 1.271 59.450 58.200 -0.034 0.000 1.005 87 S CB 0.166 63.326 63.200 -0.067 0.000 0.867 87 S HN 0.109 nan 8.310 nan 0.000 0.449 88 K N 1.405 121.808 120.400 0.006 0.000 3.084 88 K HA 0.367 4.691 4.320 0.007 0.000 0.172 88 K C -1.472 175.134 176.600 0.011 0.000 1.078 88 K CA -0.274 56.024 56.287 0.018 0.000 0.875 88 K CB 1.711 34.241 32.500 0.050 0.000 1.064 88 K HN 0.062 nan 8.250 nan 0.000 0.597 89 V N 2.606 122.411 119.914 -0.181 0.000 2.406 89 V HA 0.221 4.345 4.120 0.007 0.000 0.272 89 V C -1.954 173.958 176.094 -0.304 0.000 1.043 89 V CA -1.977 60.042 62.300 -0.469 0.000 0.915 89 V CB 0.381 31.805 31.823 -0.665 0.000 0.988 89 V HN 0.358 nan 8.190 nan 0.000 0.466 90 P HA 0.108 nan 4.420 nan 0.000 0.269 90 P C 0.991 177.953 177.300 -0.563 0.000 1.209 90 P CA -0.082 62.752 63.100 -0.444 0.000 0.776 90 P CB 0.663 31.895 31.700 -0.781 0.000 0.876 91 S N 1.784 117.209 115.700 -0.457 0.000 2.419 91 S HA -0.193 4.282 4.470 0.007 0.000 0.233 91 S C 1.496 175.804 174.600 -0.487 0.000 1.016 91 S CA 0.983 58.951 58.200 -0.387 0.000 0.974 91 S CB -1.286 61.748 63.200 -0.277 0.000 0.786 91 S HN 0.526 nan 8.310 nan 0.000 0.492 92 F N -0.108 119.571 119.950 -0.451 0.000 2.710 92 F HA 0.411 4.942 4.527 0.007 0.000 0.298 92 F C 0.742 176.409 175.800 -0.220 0.000 1.137 92 F CA -1.618 56.112 58.000 -0.450 0.000 1.444 92 F CB -1.142 37.576 39.000 -0.471 0.000 1.111 92 F HN 0.120 nan 8.300 nan 0.000 0.580 93 Y N 1.767 121.757 120.300 -0.516 0.000 2.569 93 Y HA 0.087 4.641 4.550 0.007 0.000 0.332 93 Y C 0.159 175.951 175.900 -0.180 0.000 1.120 93 Y CA -1.196 56.737 58.100 -0.278 0.000 1.416 93 Y CB -0.127 38.107 38.460 -0.377 0.000 1.210 93 Y HN 0.161 nan 8.280 nan 0.000 0.528 94 Y N 6.939 127.017 120.300 -0.371 0.000 2.650 94 Y HA 0.165 4.719 4.550 0.007 0.000 0.331 94 Y C -0.180 175.562 175.900 -0.264 0.000 1.165 94 Y CA -0.191 57.786 58.100 -0.204 0.000 1.473 94 Y CB 0.146 38.622 38.460 0.027 0.000 1.224 94 Y HN 0.533 nan 8.280 nan 0.000 0.533 95 R N 8.211 128.108 120.500 -1.005 0.000 2.229 95 R HA 0.331 4.675 4.340 0.007 0.000 0.332 95 R C -2.409 173.184 176.300 -1.179 0.000 0.989 95 R CA -1.918 53.452 56.100 -1.217 0.000 0.842 95 R CB 0.704 30.441 30.300 -0.939 0.000 1.119 95 R HN 0.508 nan 8.270 nan 0.000 0.456 96 P HA 0.036 nan 4.420 nan 0.000 0.274 96 P C -0.372 176.760 177.300 -0.279 0.000 1.231 96 P CA -0.281 62.590 63.100 -0.381 0.000 0.790 96 P CB 1.114 32.745 31.700 -0.116 0.000 0.951 97 T N -2.187 112.292 114.554 -0.125 0.000 2.937 97 T HA 0.430 4.784 4.350 0.007 0.000 0.283 97 T C -2.016 172.674 174.700 -0.016 0.000 1.012 97 T CA -2.133 59.925 62.100 -0.070 0.000 0.997 97 T CB 0.759 69.597 68.868 -0.050 0.000 1.136 97 T HN 0.058 nan 8.240 nan 0.000 0.551 98 P HA -0.060 nan 4.420 nan 0.000 0.219 98 P C 1.570 178.874 177.300 0.006 0.000 1.146 98 P CA 1.097 64.203 63.100 0.009 0.000 0.808 98 P CB -0.098 31.610 31.700 0.012 0.000 0.779 99 S N -2.668 113.034 115.700 0.003 0.000 2.562 99 S HA 0.007 4.481 4.470 0.007 0.000 0.221 99 S C 0.778 175.381 174.600 0.005 0.000 0.975 99 S CA -0.053 58.147 58.200 0.000 0.000 0.918 99 S CB -0.823 62.374 63.200 -0.006 0.000 0.772 99 S HN 0.031 nan 8.310 nan 0.000 0.531 100 D N 2.535 122.945 120.400 0.017 0.000 2.378 100 D HA 0.148 4.792 4.640 0.007 0.000 0.238 100 D C 1.063 177.354 176.300 -0.016 0.000 1.180 100 D CA 0.026 54.036 54.000 0.016 0.000 0.895 100 D CB 0.650 41.488 40.800 0.063 0.000 1.192 100 D HN 0.553 nan 8.370 nan 0.000 0.438 101 C N 0.985 120.255 119.300 -0.049 0.000 2.705 101 C HA 0.093 4.557 4.460 0.007 0.000 0.382 101 C C 2.076 177.017 174.990 -0.082 0.000 1.322 101 C CA -0.622 58.355 59.018 -0.069 0.000 2.290 101 C CB 0.204 27.889 27.740 -0.093 0.000 2.650 101 C HN 0.714 nan 8.230 nan 0.000 0.695 102 Q N 0.932 120.693 119.800 -0.065 0.000 2.096 102 Q HA -0.204 4.140 4.340 0.007 0.000 0.204 102 Q C 1.712 177.672 176.000 -0.068 0.000 0.982 102 Q CA 2.410 58.183 55.803 -0.049 0.000 0.850 102 Q CB -0.462 28.252 28.738 -0.040 0.000 0.901 102 Q HN 0.858 nan 8.270 nan 0.000 0.422 103 L N -0.133 121.017 121.223 -0.121 0.000 2.013 103 L HA -0.157 4.187 4.340 0.007 0.000 0.212 103 L C 2.120 178.870 176.870 -0.200 0.000 1.073 103 L CA 1.854 56.591 54.840 -0.172 0.000 0.753 103 L CB -0.631 41.261 42.059 -0.278 0.000 0.890 103 L HN 0.453 nan 8.230 nan 0.000 0.432 104 L N -1.011 120.048 121.223 -0.273 0.000 2.046 104 L HA -0.209 4.136 4.340 0.007 0.000 0.208 104 L C 2.811 179.715 176.870 0.057 0.000 1.077 104 L CA 1.453 56.204 54.840 -0.148 0.000 0.747 104 L CB -0.416 41.557 42.059 -0.144 0.000 0.896 104 L HN 0.253 nan 8.230 nan 0.000 0.432 105 R N -0.370 120.157 120.500 0.044 0.000 2.075 105 R HA -0.192 4.153 4.340 0.007 0.000 0.232 105 R C 2.218 178.605 176.300 0.146 0.000 1.126 105 R CA 1.520 57.694 56.100 0.123 0.000 0.963 105 R CB -0.244 30.101 30.300 0.074 0.000 0.858 105 R HN 0.381 nan 8.270 nan 0.000 0.435 106 E N 0.513 120.751 120.200 0.063 0.000 2.047 106 E HA -0.203 4.151 4.350 0.007 0.000 0.191 106 E C 1.939 178.568 176.600 0.048 0.000 0.987 106 E CA 1.019 57.440 56.400 0.034 0.000 0.799 106 E CB 0.216 29.915 29.700 -0.002 0.000 0.752 106 E HN 0.170 nan 8.360 nan 0.000 0.449 107 Q N -0.137 119.705 119.800 0.070 0.000 2.224 107 Q HA -0.168 4.176 4.340 0.007 0.000 0.203 107 Q C 1.746 177.873 176.000 0.211 0.000 0.970 107 Q CA 1.045 56.910 55.803 0.103 0.000 0.865 107 Q CB -0.442 28.349 28.738 0.088 0.000 0.922 107 Q HN 0.582 nan 8.270 nan 0.000 0.445 108 W N 0.756 122.096 121.300 0.068 0.000 2.379 108 W HA -0.148 4.516 4.660 0.006 0.000 0.307 108 W C 1.593 178.110 176.519 -0.003 0.000 1.200 108 W CA 0.783 58.188 57.345 0.100 0.000 1.297 108 W CB -0.157 29.360 29.460 0.095 0.000 1.140 108 W HN 0.065 nan 8.180 nan 0.000 0.507 109 I N 0.898 121.435 120.570 -0.055 0.000 2.226 109 I HA -0.319 3.855 4.170 0.007 0.000 0.245 109 I C 2.710 178.681 176.117 -0.243 0.000 1.100 109 I CA 1.431 62.607 61.300 -0.206 0.000 1.374 109 I CB -0.534 37.420 38.000 -0.077 0.000 1.057 109 I HN -0.078 nan 8.210 nan 0.000 0.413 110 R N 0.556 120.972 120.500 -0.141 0.000 2.075 110 R HA -0.094 4.250 4.340 0.007 0.000 0.232 110 R C 2.483 178.672 176.300 -0.185 0.000 1.126 110 R CA 1.399 57.422 56.100 -0.127 0.000 0.963 110 R CB -0.491 29.769 30.300 -0.065 0.000 0.858 110 R HN 0.349 nan 8.270 nan 0.000 0.435 111 A N 1.687 124.391 122.820 -0.194 0.000 1.908 111 A HA -0.209 4.115 4.320 0.007 0.000 0.218 111 A C 1.928 179.201 177.584 -0.520 0.000 1.181 111 A CA 1.466 53.314 52.037 -0.316 0.000 0.627 111 A CB -0.273 18.599 19.000 -0.212 0.000 0.818 111 A HN 0.198 nan 8.150 nan 0.000 0.445 112 K N -1.644 118.387 120.400 -0.614 0.000 1.984 112 K HA -0.111 4.213 4.320 0.007 0.000 0.209 112 K C 1.896 178.143 176.600 -0.589 0.000 1.046 112 K CA 1.950 57.808 56.287 -0.716 0.000 0.934 112 K CB -0.325 31.391 32.500 -1.307 0.000 0.717 112 K HN 0.716 nan 8.250 nan 0.000 0.438 113 Y N 0.058 120.122 120.300 -0.393 0.000 2.441 113 Y HA 0.049 4.603 4.550 0.007 0.000 0.288 113 Y C 2.449 178.214 175.900 -0.225 0.000 1.118 113 Y CA 0.189 58.010 58.100 -0.464 0.000 1.215 113 Y CB 0.265 38.385 38.460 -0.566 0.000 1.118 113 Y HN 0.140 nan 8.280 nan 0.000 0.547 114 E N 0.879 121.045 120.200 -0.055 0.000 2.045 114 E HA -0.061 4.293 4.350 0.007 0.000 0.190 114 E C 1.998 178.581 176.600 -0.028 0.000 0.968 114 E CA 0.419 56.795 56.400 -0.040 0.000 0.813 114 E CB 0.127 29.789 29.700 -0.063 0.000 0.780 114 E HN 0.308 nan 8.360 nan 0.000 0.455 115 R N 0.061 120.518 120.500 -0.071 0.000 2.153 115 R HA 0.042 4.386 4.340 0.007 0.000 0.218 115 R C 0.377 176.657 176.300 -0.033 0.000 1.072 115 R CA 0.706 56.770 56.100 -0.060 0.000 0.990 115 R CB 0.001 30.242 30.300 -0.099 0.000 0.889 115 R HN 0.260 nan 8.270 nan 0.000 0.452 116 Q N -0.114 119.643 119.800 -0.072 0.000 2.468 116 Q HA -0.235 4.109 4.340 0.007 0.000 0.289 116 Q C 0.227 176.130 176.000 -0.161 0.000 1.299 116 Q CA 0.502 56.285 55.803 -0.032 0.000 0.838 116 Q CB -1.249 27.580 28.738 0.152 0.000 1.195 116 Q HN 0.456 nan 8.270 nan 0.000 0.456 117 E N -0.623 119.311 120.200 -0.444 0.000 2.267 117 E HA -0.162 4.192 4.350 0.007 0.000 0.197 117 E C 0.608 176.839 176.600 -0.614 0.000 0.998 117 E CA 1.137 57.158 56.400 -0.631 0.000 0.830 117 E CB 0.042 29.105 29.700 -1.061 0.000 0.751 117 E HN 0.554 nan 8.360 nan 0.000 0.491 118 F N -1.230 118.647 119.950 -0.122 0.000 2.661 118 F HA 0.260 4.791 4.527 0.007 0.000 0.306 118 F C 1.452 177.147 175.800 -0.175 0.000 1.094 118 F CA -0.348 57.565 58.000 -0.144 0.000 1.254 118 F CB 0.490 39.373 39.000 -0.193 0.000 1.040 118 F HN -0.043 nan 8.300 nan 0.000 0.562 119 I N -1.272 119.191 120.570 -0.178 0.000 2.810 119 I HA -0.042 4.132 4.170 0.007 0.000 0.262 119 I C -0.231 175.568 176.117 -0.530 0.000 1.131 119 I CA 0.626 61.657 61.300 -0.449 0.000 1.453 119 I CB 0.210 37.743 38.000 -0.779 0.000 1.161 119 I HN -0.052 nan 8.210 nan 0.000 0.444 120 Y N 2.214 122.500 120.300 -0.024 0.000 2.575 120 Y HA 0.299 4.853 4.550 0.007 0.000 0.326 120 Y C -1.701 174.186 175.900 -0.023 0.000 0.979 120 Y CA -2.280 55.806 58.100 -0.023 0.000 1.286 120 Y CB 0.413 38.852 38.460 -0.033 0.000 1.093 120 Y HN -0.054 nan 8.280 nan 0.000 0.501 121 P HA -0.142 nan 4.420 nan 0.000 0.225 121 P C 0.515 177.848 177.300 0.053 0.000 1.148 121 P CA 1.161 64.310 63.100 0.082 0.000 0.779 121 P CB 0.494 32.242 31.700 0.079 0.000 0.780 122 E N 0.927 121.162 120.200 0.058 0.000 2.130 122 E HA -0.188 4.166 4.350 0.007 0.000 0.196 122 E C 1.791 178.380 176.600 -0.017 0.000 0.998 122 E CA 1.393 57.804 56.400 0.018 0.000 0.806 122 E CB -0.664 29.044 29.700 0.014 0.000 0.738 122 E HN 0.373 nan 8.360 nan 0.000 0.459 123 K N 0.325 120.720 120.400 -0.008 0.000 2.439 123 K HA -0.070 4.255 4.320 0.007 0.000 0.197 123 K C 1.455 177.987 176.600 -0.113 0.000 1.041 123 K CA 0.659 56.918 56.287 -0.046 0.000 0.970 123 K CB 0.091 32.572 32.500 -0.032 0.000 0.773 123 K HN 0.232 nan 8.250 nan 0.000 0.479 124 Q N 0.236 119.950 119.800 -0.144 0.000 2.360 124 Q HA -0.033 4.311 4.340 0.007 0.000 0.202 124 Q C 1.347 176.997 176.000 -0.584 0.000 0.915 124 Q CA 0.098 55.663 55.803 -0.397 0.000 0.943 124 Q CB 0.388 29.083 28.738 -0.072 0.000 1.064 124 Q HN 0.317 nan 8.270 nan 0.000 0.511 125 E N 1.602 121.636 120.200 -0.276 0.000 2.130 125 E HA -0.187 4.167 4.350 0.007 0.000 0.196 125 E C -0.857 175.624 176.600 -0.198 0.000 0.998 125 E CA 1.131 57.426 56.400 -0.175 0.000 0.806 125 E CB -0.311 29.340 29.700 -0.081 0.000 0.738 125 E HN 0.243 nan 8.360 nan 0.000 0.459 126 P HA -0.173 nan 4.420 nan 0.000 0.217 126 P C 0.453 177.719 177.300 -0.057 0.000 1.148 126 P CA 1.484 64.507 63.100 -0.129 0.000 0.828 126 P CB -0.159 31.518 31.700 -0.037 0.000 0.783 127 Y N -4.871 115.484 120.300 0.093 0.000 2.500 127 Y HA 0.521 5.075 4.550 0.007 0.000 0.246 127 Y C 1.293 177.299 175.900 0.177 0.000 1.146 127 Y CA -0.219 57.950 58.100 0.116 0.000 1.230 127 Y CB -0.594 38.005 38.460 0.233 0.000 1.214 127 Y HN -0.252 nan 8.280 nan 0.000 0.526 128 S N 0.000 115.762 115.700 0.102 0.000 2.559 128 S HA 0.397 4.871 4.470 0.007 0.000 0.226 128 S C 1.703 176.395 174.600 0.153 0.000 1.000 128 S CA 0.331 58.664 58.200 0.222 0.000 0.948 128 S CB 0.493 63.803 63.200 0.183 0.000 0.870 128 S HN 0.548 nan 8.310 nan 0.000 0.497 129 A N 0.984 123.860 122.820 0.094 0.000 2.178 129 A HA 0.532 4.856 4.320 0.007 0.000 0.211 129 A C 1.797 179.457 177.584 0.127 0.000 1.157 129 A CA 0.735 52.828 52.037 0.093 0.000 0.780 129 A CB -0.693 18.351 19.000 0.074 0.000 0.828 129 A HN 0.870 nan 8.150 nan 0.000 0.476 130 G N -2.613 106.272 108.800 0.141 0.000 2.162 130 G HA2 -0.309 3.655 3.960 0.007 0.000 0.260 130 G HA3 -0.309 3.655 3.960 0.007 0.000 0.260 130 G C -0.037 174.981 174.900 0.197 0.000 0.976 130 G CA 0.762 45.958 45.100 0.160 0.000 0.655 130 G HN 1.161 nan 8.290 nan 0.000 0.533 131 Y N -0.479 119.839 120.300 0.029 0.000 2.441 131 Y HA 0.691 5.245 4.550 0.006 0.000 0.334 131 Y C -0.474 175.414 175.900 -0.019 0.000 1.061 131 Y CA -1.169 56.945 58.100 0.025 0.000 1.032 131 Y CB 1.531 40.008 38.460 0.028 0.000 1.266 131 Y HN 0.309 nan 8.280 nan 0.000 0.441 132 R N 4.764 124.954 120.500 -0.516 0.000 2.584 132 R HA 0.446 4.790 4.340 0.007 0.000 0.276 132 R C -1.825 174.225 176.300 -0.415 0.000 1.046 132 R CA -0.545 55.293 56.100 -0.437 0.000 0.906 132 R CB 1.823 31.754 30.300 -0.616 0.000 1.215 132 R HN 0.865 nan 8.270 nan 0.000 0.449 133 E N 2.432 122.539 120.200 -0.155 0.000 2.369 133 E HA 0.818 5.172 4.350 0.007 0.000 0.270 133 E C -0.842 175.949 176.600 0.318 0.000 0.909 133 E CA -1.198 55.294 56.400 0.153 0.000 0.775 133 E CB 2.609 32.387 29.700 0.129 0.000 1.270 133 E HN 0.732 nan 8.360 nan 0.000 0.445 134 G N 0.670 109.783 108.800 0.522 0.000 2.325 134 G HA2 0.315 4.279 3.960 0.007 0.000 0.297 134 G HA3 0.315 4.279 3.960 0.007 0.000 0.297 134 G C -1.787 173.365 174.900 0.420 0.000 1.448 134 G CA -1.118 44.306 45.100 0.540 0.000 0.838 134 G HN 0.279 nan 8.290 nan 0.000 0.579 135 F N 0.081 120.161 119.950 0.217 0.000 2.412 135 F HA 0.724 5.256 4.527 0.009 0.000 0.348 135 F C 0.832 176.582 175.800 -0.084 0.000 1.102 135 F CA -0.242 57.775 58.000 0.030 0.000 1.196 135 F CB 1.338 40.267 39.000 -0.118 0.000 1.144 135 F HN 0.222 nan 8.300 nan 0.000 0.541 136 L N 1.893 123.063 121.223 -0.089 0.000 2.371 136 L HA 0.426 4.770 4.340 0.007 0.000 0.262 136 L C -1.356 175.300 176.870 -0.357 0.000 1.006 136 L CA -0.897 53.759 54.840 -0.306 0.000 0.818 136 L CB 2.020 43.672 42.059 -0.679 0.000 1.354 136 L HN 0.551 nan 8.230 nan 0.000 0.415 137 W N 2.775 123.820 121.300 -0.425 0.000 2.387 137 W HA 0.423 5.085 4.660 0.003 0.000 0.310 137 W C 0.192 176.521 176.519 -0.316 0.000 1.181 137 W CA -0.161 56.895 57.345 -0.483 0.000 1.333 137 W CB 0.684 29.478 29.460 -1.110 0.000 1.286 137 W HN 0.178 nan 8.180 nan 0.000 0.455 138 K N 3.892 124.320 120.400 0.048 0.000 2.270 138 K HA 0.429 4.753 4.320 0.007 0.000 0.255 138 K C -0.118 176.392 176.600 -0.151 0.000 0.936 138 K CA -0.997 55.274 56.287 -0.028 0.000 0.809 138 K CB 1.166 33.606 32.500 -0.099 0.000 1.131 138 K HN 0.418 nan 8.250 nan 0.000 0.427 139 R N 2.462 122.699 120.500 -0.439 0.000 2.370 139 R HA 0.119 4.464 4.340 0.007 0.000 0.309 139 R C -0.055 176.050 176.300 -0.326 0.000 1.059 139 R CA -0.014 55.620 56.100 -0.778 0.000 0.981 139 R CB 0.379 30.078 30.300 -1.002 0.000 0.972 139 R HN 0.826 nan 8.270 nan 0.000 0.437 140 G N 3.323 111.983 108.800 -0.233 0.000 2.380 140 G HA2 -0.080 3.885 3.960 0.007 0.000 0.242 140 G HA3 -0.080 3.885 3.960 0.007 0.000 0.242 140 G C 0.647 175.497 174.900 -0.084 0.000 1.298 140 G CA -0.410 44.624 45.100 -0.110 0.000 0.878 140 G HN 0.862 nan 8.290 nan 0.000 0.542 141 R N 1.256 121.735 120.500 -0.036 0.000 2.112 141 R HA -0.165 4.179 4.340 0.007 0.000 0.242 141 R C 2.225 178.542 176.300 0.027 0.000 1.137 141 R CA 2.781 58.884 56.100 0.004 0.000 0.944 141 R CB -0.206 30.123 30.300 0.049 0.000 0.857 141 R HN 0.666 nan 8.270 nan 0.000 0.435 142 D N -0.609 119.809 120.400 0.030 0.000 2.431 142 D HA -0.058 4.586 4.640 0.007 0.000 0.227 142 D C 1.387 177.699 176.300 0.020 0.000 1.030 142 D CA 0.363 54.387 54.000 0.040 0.000 0.897 142 D CB -0.543 40.289 40.800 0.053 0.000 1.058 142 D HN 0.447 nan 8.370 nan 0.000 0.500 143 N N 0.068 118.772 118.700 0.007 0.000 2.446 143 N HA 0.158 4.902 4.740 0.007 0.000 0.179 143 N C 1.822 177.330 175.510 -0.004 0.000 1.054 143 N CA 1.760 54.815 53.050 0.008 0.000 0.905 143 N CB 0.252 38.748 38.487 0.016 0.000 0.973 143 N HN 0.750 nan 8.380 nan 0.000 0.448 144 G N -0.254 108.518 108.800 -0.046 0.000 2.184 144 G HA2 -0.268 3.696 3.960 0.007 0.000 0.264 144 G HA3 -0.268 3.696 3.960 0.007 0.000 0.264 144 G C -0.289 174.571 174.900 -0.066 0.000 0.975 144 G CA 0.286 45.336 45.100 -0.082 0.000 0.642 144 G HN 0.463 nan 8.290 nan 0.000 0.536 145 Q N -0.564 119.222 119.800 -0.023 0.000 2.293 145 Q HA 0.554 4.898 4.340 0.007 0.000 0.251 145 Q C -0.255 175.758 176.000 0.021 0.000 0.930 145 Q CA -0.161 55.693 55.803 0.086 0.000 0.893 145 Q CB 0.655 29.456 28.738 0.104 0.000 1.215 145 Q HN 0.253 nan 8.270 nan 0.000 0.425 146 F N 2.581 122.615 119.950 0.140 0.000 2.391 146 F HA 0.384 4.914 4.527 0.006 0.000 0.359 146 F C 0.153 176.149 175.800 0.326 0.000 1.122 146 F CA -0.340 57.776 58.000 0.193 0.000 1.120 146 F CB 0.552 39.699 39.000 0.245 0.000 1.142 146 F HN 0.183 nan 8.300 nan 0.000 0.483 147 L N 1.701 123.147 121.223 0.371 0.000 2.354 147 L HA 0.481 4.825 4.340 0.007 0.000 0.264 147 L C 0.070 176.921 176.870 -0.032 0.000 1.008 147 L CA -1.083 53.935 54.840 0.298 0.000 0.819 147 L CB 2.176 44.320 42.059 0.142 0.000 1.339 147 L HN 0.413 nan 8.230 nan 0.000 0.420 148 S N 2.101 117.518 115.700 -0.472 0.000 2.481 148 S HA 0.437 4.912 4.470 0.007 0.000 0.276 148 S C -0.490 173.999 174.600 -0.185 0.000 1.247 148 S CA -0.539 57.202 58.200 -0.764 0.000 1.053 148 S CB -0.195 62.261 63.200 -1.241 0.000 0.925 148 S HN 0.423 nan 8.310 nan 0.000 0.491 149 R N 3.370 123.795 120.500 -0.125 0.000 2.744 149 R HA 0.361 4.705 4.340 0.007 0.000 0.279 149 R C -0.725 175.345 176.300 -0.384 0.000 0.977 149 R CA -0.861 55.153 56.100 -0.144 0.000 0.906 149 R CB 1.406 31.620 30.300 -0.145 0.000 1.197 149 R HN 0.640 nan 8.270 nan 0.000 0.463 150 K N 1.816 121.796 120.400 -0.701 0.000 2.322 150 K HA 0.278 4.602 4.320 0.007 0.000 0.283 150 K C -0.895 175.573 176.600 -0.221 0.000 1.042 150 K CA 0.117 55.915 56.287 -0.815 0.000 0.958 150 K CB 0.416 32.380 32.500 -0.894 0.000 0.984 150 K HN 0.247 nan 8.250 nan 0.000 0.473 151 F N 2.570 122.424 119.950 -0.160 0.000 2.522 151 F HA 0.430 4.961 4.527 0.006 0.000 0.324 151 F C -0.335 175.589 175.800 0.206 0.000 1.077 151 F CA -0.759 57.229 58.000 -0.020 0.000 0.944 151 F CB 2.026 40.792 39.000 -0.390 0.000 1.175 151 F HN 0.063 nan 8.300 nan 0.000 0.468 152 V N 4.124 124.259 119.914 0.367 0.000 2.569 152 V HA 0.367 4.491 4.120 0.007 0.000 0.301 152 V C -1.312 174.886 176.094 0.172 0.000 1.044 152 V CA -0.674 61.767 62.300 0.234 0.000 0.874 152 V CB 1.927 33.870 31.823 0.200 0.000 1.002 152 V HN 0.517 nan 8.190 nan 0.000 0.424 153 L N 4.732 126.032 121.223 0.127 0.000 2.287 153 L HA 0.837 5.181 4.340 0.007 0.000 0.287 153 L C -0.029 176.772 176.870 -0.115 0.000 1.022 153 L CA 0.502 55.389 54.840 0.079 0.000 0.814 153 L CB 1.708 43.895 42.059 0.213 0.000 1.217 153 L HN 0.764 nan 8.230 nan 0.000 0.420 154 T N 2.903 117.455 114.554 -0.003 0.000 2.890 154 T HA 0.356 4.710 4.350 0.007 0.000 0.295 154 T C 0.609 175.378 174.700 0.115 0.000 0.993 154 T CA -0.381 61.782 62.100 0.104 0.000 0.979 154 T CB 0.759 69.754 68.868 0.213 0.000 0.967 154 T HN 0.833 nan 8.240 nan 0.000 0.441 155 E N 2.822 123.105 120.200 0.138 0.000 2.208 155 E HA -0.068 4.286 4.350 0.007 0.000 0.193 155 E C 2.080 178.749 176.600 0.115 0.000 0.988 155 E CA 0.332 56.808 56.400 0.126 0.000 0.828 155 E CB 0.191 29.983 29.700 0.152 0.000 0.763 155 E HN 0.612 nan 8.360 nan 0.000 0.478 156 R N 1.593 122.167 120.500 0.123 0.000 2.094 156 R HA -0.206 4.138 4.340 0.007 0.000 0.239 156 R C 1.535 177.882 176.300 0.078 0.000 1.137 156 R CA 1.901 58.056 56.100 0.092 0.000 0.943 156 R CB 0.014 30.370 30.300 0.093 0.000 0.850 156 R HN 0.131 nan 8.270 nan 0.000 0.433 157 E N -1.192 119.059 120.200 0.085 0.000 2.478 157 E HA 0.101 4.455 4.350 0.007 0.000 0.194 157 E C 0.502 177.128 176.600 0.044 0.000 1.045 157 E CA 0.348 56.783 56.400 0.059 0.000 0.868 157 E CB 0.571 30.305 29.700 0.057 0.000 0.885 157 E HN 0.651 nan 8.360 nan 0.000 0.505 158 G N 1.432 110.266 108.800 0.056 0.000 2.295 158 G HA2 -0.201 3.764 3.960 0.007 0.000 0.287 158 G HA3 -0.201 3.764 3.960 0.007 0.000 0.287 158 G C -0.081 174.807 174.900 -0.020 0.000 1.055 158 G CA 0.332 45.452 45.100 0.033 0.000 0.922 158 G HN 0.465 nan 8.290 nan 0.000 0.503 159 A N -1.081 121.735 122.820 -0.005 0.000 2.572 159 A HA 0.859 5.183 4.320 0.007 0.000 0.295 159 A C -0.799 176.773 177.584 -0.020 0.000 1.072 159 A CA -0.548 51.467 52.037 -0.037 0.000 0.691 159 A CB 1.810 20.777 19.000 -0.055 0.000 1.291 159 A HN 1.559 nan 8.150 nan 0.000 0.404 160 L N 1.682 122.878 121.223 -0.045 0.000 2.282 160 L HA 0.710 5.054 4.340 0.007 0.000 0.288 160 L C -0.125 176.682 176.870 -0.105 0.000 1.033 160 L CA -0.019 54.818 54.840 -0.004 0.000 0.807 160 L CB 0.922 43.005 42.059 0.040 0.000 1.209 160 L HN 0.737 nan 8.230 nan 0.000 0.423 161 K N 3.962 124.296 120.400 -0.110 0.000 2.443 161 K HA 0.658 4.982 4.320 0.007 0.000 0.251 161 K C -1.653 174.693 176.600 -0.422 0.000 0.972 161 K CA -0.858 55.215 56.287 -0.357 0.000 0.833 161 K CB 2.052 34.272 32.500 -0.466 0.000 1.317 161 K HN 0.528 nan 8.250 nan 0.000 0.441 162 Y N -1.351 118.475 120.300 -0.791 0.000 2.609 162 Y HA 0.718 5.272 4.550 0.006 0.000 0.342 162 Y C -1.426 173.933 175.900 -0.901 0.000 1.058 162 Y CA -1.552 55.972 58.100 -0.959 0.000 1.055 162 Y CB 1.125 38.643 38.460 -1.571 0.000 1.292 162 Y HN 0.426 nan 8.280 nan 0.000 0.476 163 F N 0.232 120.012 119.950 -0.285 0.000 2.556 163 F HA 0.703 5.234 4.527 0.007 0.000 0.327 163 F C 0.672 176.405 175.800 -0.110 0.000 1.059 163 F CA -0.268 57.609 58.000 -0.206 0.000 0.953 163 F CB 1.115 39.998 39.000 -0.195 0.000 1.227 163 F HN 0.957 nan 8.300 nan 0.000 0.478 164 N N -0.029 118.722 118.700 0.085 0.000 2.418 164 N HA 0.742 5.486 4.740 0.007 0.000 0.283 164 N C 0.480 176.030 175.510 0.066 0.000 1.267 164 N CA -0.218 52.867 53.050 0.059 0.000 0.975 164 N CB 0.073 38.579 38.487 0.032 0.000 1.167 164 N HN 0.898 nan 8.380 nan 0.000 0.581 171 P HA 0.323 nan 4.420 nan 0.000 0.274 171 P C 0.293 177.261 177.300 -0.553 0.000 1.231 171 P CA -0.226 62.357 63.100 -0.862 0.000 0.790 171 P CB 1.644 32.702 31.700 -1.069 0.000 0.951 172 K N 0.606 120.622 120.400 -0.641 0.000 2.167 172 K HA 0.165 4.489 4.320 0.007 0.000 0.203 172 K C 0.326 176.549 176.600 -0.628 0.000 1.052 172 K CA 0.833 56.825 56.287 -0.492 0.000 0.956 172 K CB 0.025 32.302 32.500 -0.371 0.000 0.735 172 K HN 0.644 nan 8.250 nan 0.000 0.451 173 A N 0.009 122.247 122.820 -0.969 0.000 2.547 173 A HA 0.550 4.874 4.320 0.007 0.000 0.297 173 A C -1.646 175.492 177.584 -0.744 0.000 1.056 173 A CA -0.781 50.745 52.037 -0.852 0.000 0.688 173 A CB 2.060 20.410 19.000 -1.084 0.000 1.282 173 A HN -0.071 nan 8.150 nan 0.000 0.400 174 V N 2.467 122.086 119.914 -0.490 0.000 2.483 174 V HA 0.578 4.702 4.120 0.007 0.000 0.297 174 V C -0.426 175.443 176.094 -0.374 0.000 1.027 174 V CA -0.099 61.975 62.300 -0.376 0.000 0.855 174 V CB 1.414 33.087 31.823 -0.251 0.000 0.995 174 V HN 0.895 nan 8.190 nan 0.000 0.424 175 M N 4.531 123.881 119.600 -0.416 0.000 2.085 175 M HA 0.473 4.958 4.480 0.007 0.000 0.309 175 M C -0.322 175.866 176.300 -0.188 0.000 0.947 175 M CA -0.544 54.377 55.300 -0.631 0.000 0.918 175 M CB 1.910 33.924 32.600 -0.977 0.000 1.504 175 M HN 0.447 nan 8.290 nan 0.000 0.420 176 K N 1.799 122.243 120.400 0.072 0.000 2.484 176 K HA -0.012 4.312 4.320 0.007 0.000 0.280 176 K C 1.009 177.580 176.600 -0.048 0.000 1.013 176 K CA -0.145 56.153 56.287 0.019 0.000 1.029 176 K CB 0.902 33.405 32.500 0.005 0.000 0.902 176 K HN 0.576 nan 8.250 nan 0.000 0.481 177 I N 3.873 124.330 120.570 -0.187 0.000 2.335 177 I HA -0.266 3.908 4.170 0.007 0.000 0.251 177 I C 1.366 177.274 176.117 -0.349 0.000 1.129 177 I CA 1.710 62.882 61.300 -0.214 0.000 1.402 177 I CB -0.120 37.767 38.000 -0.189 0.000 1.069 177 I HN 0.618 nan 8.210 nan 0.000 0.424 178 E N -0.466 119.314 120.200 -0.700 0.000 2.147 178 E HA -0.281 4.073 4.350 0.007 0.000 0.199 178 E C 1.581 177.989 176.600 -0.320 0.000 1.005 178 E CA 2.105 58.084 56.400 -0.703 0.000 0.810 178 E CB -0.446 28.719 29.700 -0.891 0.000 0.736 178 E HN 0.716 nan 8.360 nan 0.000 0.460 179 H N -1.240 117.816 119.070 -0.024 0.000 2.586 179 H HA 0.284 4.844 4.556 0.007 0.000 0.273 179 H C -0.127 175.261 175.328 0.099 0.000 0.997 179 H CA -0.573 55.476 56.048 0.001 0.000 1.177 179 H CB 0.465 30.153 29.762 -0.124 0.000 1.471 179 H HN -0.014 nan 8.280 nan 0.000 0.538 180 L N 1.194 122.529 121.223 0.188 0.000 2.334 180 L HA 0.267 4.611 4.340 0.007 0.000 0.277 180 L C -0.118 176.801 176.870 0.083 0.000 1.075 180 L CA -0.572 54.364 54.840 0.159 0.000 0.804 180 L CB 1.158 43.272 42.059 0.092 0.000 1.174 180 L HN 0.219 nan 8.230 nan 0.000 0.438 181 N N 1.480 120.223 118.700 0.072 0.000 2.262 181 N HA 0.784 5.528 4.740 0.007 0.000 0.295 181 N C -1.637 173.872 175.510 -0.002 0.000 1.161 181 N CA -0.409 52.661 53.050 0.034 0.000 0.767 181 N CB 2.272 40.793 38.487 0.058 0.000 1.499 181 N HN 0.644 nan 8.380 nan 0.000 0.476 182 A N 0.905 123.714 122.820 -0.018 0.000 2.422 182 A HA 0.721 5.045 4.320 0.007 0.000 0.302 182 A C -1.109 176.460 177.584 -0.025 0.000 1.041 182 A CA -0.544 51.477 52.037 -0.028 0.000 0.708 182 A CB 1.525 20.544 19.000 0.031 0.000 1.257 182 A HN 0.490 nan 8.150 nan 0.000 0.414 183 T N 1.746 116.189 114.554 -0.186 0.000 3.071 183 T HA 0.531 4.885 4.350 0.007 0.000 0.311 183 T C -1.284 173.216 174.700 -0.333 0.000 1.042 183 T CA -0.239 61.699 62.100 -0.270 0.000 1.028 183 T CB 0.099 68.740 68.868 -0.378 0.000 1.068 183 T HN 0.375 nan 8.240 nan 0.000 0.451 184 F N 3.720 123.469 119.950 -0.336 0.000 2.543 184 F HA 0.310 4.841 4.527 0.006 0.000 0.375 184 F C 1.409 177.136 175.800 -0.122 0.000 1.075 184 F CA 0.266 58.114 58.000 -0.254 0.000 1.225 184 F CB 0.774 39.561 39.000 -0.355 0.000 1.099 184 F HN 0.314 nan 8.300 nan 0.000 0.561 185 Q N 5.847 125.741 119.800 0.156 0.000 3.048 185 Q HA 0.166 4.510 4.340 0.007 0.000 0.337 185 Q C -2.011 174.065 176.000 0.127 0.000 0.845 185 Q CA -1.389 54.495 55.803 0.135 0.000 0.942 185 Q CB 0.915 29.753 28.738 0.167 0.000 1.454 185 Q HN 0.377 nan 8.270 nan 0.000 0.392 186 P HA -0.113 nan 4.420 nan 0.000 0.219 186 P C 1.069 178.379 177.300 0.017 0.000 1.150 186 P CA 1.196 64.348 63.100 0.086 0.000 0.814 186 P CB 0.369 32.107 31.700 0.063 0.000 0.787 187 A N 0.622 123.447 122.820 0.009 0.000 1.898 187 A HA -0.159 4.165 4.320 0.007 0.000 0.216 187 A C 2.414 179.957 177.584 -0.067 0.000 1.181 187 A CA 1.601 53.625 52.037 -0.023 0.000 0.620 187 A CB -1.159 17.845 19.000 0.006 0.000 0.819 187 A HN 0.085 nan 8.150 nan 0.000 0.442 188 K N -0.325 120.032 120.400 -0.072 0.000 2.026 188 K HA -0.066 4.258 4.320 0.007 0.000 0.208 188 K C 1.747 178.218 176.600 -0.214 0.000 1.048 188 K CA 1.679 57.846 56.287 -0.199 0.000 0.929 188 K CB -0.271 32.135 32.500 -0.157 0.000 0.713 188 K HN 0.506 nan 8.250 nan 0.000 0.439 189 I N -0.166 120.340 120.570 -0.107 0.000 2.761 189 I HA -0.055 4.119 4.170 0.007 0.000 0.261 189 I C 1.163 177.236 176.117 -0.074 0.000 1.198 189 I CA 0.829 62.092 61.300 -0.061 0.000 1.482 189 I CB 0.008 38.067 38.000 0.099 0.000 1.100 189 I HN 0.533 nan 8.210 nan 0.000 0.445 190 G N 0.858 109.606 108.800 -0.086 0.000 2.147 190 G HA2 -0.276 3.688 3.960 0.007 0.000 0.244 190 G HA3 -0.276 3.688 3.960 0.007 0.000 0.244 190 G C 0.182 174.984 174.900 -0.163 0.000 1.005 190 G CA 0.067 45.094 45.100 -0.121 0.000 0.713 190 G HN 0.502 nan 8.290 nan 0.000 0.515 191 H N -0.232 118.693 119.070 -0.241 0.000 2.771 191 H HA 0.405 4.965 4.556 0.006 0.000 0.361 191 H C -1.888 173.317 175.328 -0.204 0.000 1.108 191 H CA -1.115 54.729 56.048 -0.339 0.000 1.201 191 H CB 2.656 32.089 29.762 -0.549 0.000 1.681 191 H HN -0.015 nan 8.280 nan 0.000 0.534 192 P HA -0.086 nan 4.420 nan 0.000 0.222 192 P C 0.282 177.745 177.300 0.272 0.000 1.147 192 P CA 1.366 64.438 63.100 -0.048 0.000 0.790 192 P CB 0.221 31.786 31.700 -0.225 0.000 0.780 193 H N -1.118 118.153 119.070 0.335 0.000 2.487 193 H HA 0.335 4.895 4.556 0.007 0.000 0.290 193 H C 0.933 176.467 175.328 0.343 0.000 1.081 193 H CA -0.795 55.447 56.048 0.323 0.000 1.116 193 H CB 0.293 30.256 29.762 0.335 0.000 1.560 193 H HN 0.072 nan 8.280 nan 0.000 0.548 194 G N 1.545 110.584 108.800 0.398 0.000 2.358 194 G HA2 0.327 4.291 3.960 0.007 0.000 0.273 194 G HA3 0.327 4.291 3.960 0.007 0.000 0.273 194 G C -0.839 174.207 174.900 0.244 0.000 1.215 194 G CA -0.282 44.987 45.100 0.281 0.000 0.910 194 G HN 0.124 nan 8.290 nan 0.000 0.467 195 L N 1.694 122.948 121.223 0.053 0.000 2.356 195 L HA 0.487 4.831 4.340 0.007 0.000 0.277 195 L C -0.130 176.662 176.870 -0.131 0.000 0.996 195 L CA -0.778 53.893 54.840 -0.281 0.000 0.822 195 L CB 2.207 43.925 42.059 -0.568 0.000 1.256 195 L HN 0.584 nan 8.230 nan 0.000 0.413 196 Q N 3.733 123.447 119.800 -0.143 0.000 2.303 196 Q HA 0.614 4.959 4.340 0.007 0.000 0.257 196 Q C -1.702 174.161 176.000 -0.228 0.000 0.941 196 Q CA -0.618 55.082 55.803 -0.171 0.000 0.931 196 Q CB 1.395 30.123 28.738 -0.017 0.000 1.215 196 Q HN 0.612 nan 8.270 nan 0.000 0.437 197 V N 3.987 123.732 119.914 -0.280 0.000 2.417 197 V HA 0.450 4.574 4.120 0.007 0.000 0.291 197 V C 0.047 176.043 176.094 -0.163 0.000 1.024 197 V CA -0.639 61.553 62.300 -0.179 0.000 0.861 197 V CB 1.509 33.236 31.823 -0.160 0.000 0.985 197 V HN 0.952 nan 8.190 nan 0.000 0.436 198 T N 1.617 116.142 114.554 -0.047 0.000 2.888 198 T HA 0.680 5.034 4.350 0.007 0.000 0.284 198 T C -1.149 173.633 174.700 0.138 0.000 1.017 198 T CA -0.677 61.431 62.100 0.013 0.000 1.022 198 T CB 1.747 70.656 68.868 0.069 0.000 1.013 198 T HN 0.506 nan 8.240 nan 0.000 0.465 199 Y N 2.837 123.122 120.300 -0.025 0.000 2.327 199 Y HA 0.596 5.150 4.550 0.007 0.000 0.325 199 Y C -1.475 174.443 175.900 0.030 0.000 0.999 199 Y CA -2.015 56.095 58.100 0.016 0.000 1.195 199 Y CB 1.330 39.794 38.460 0.007 0.000 1.132 199 Y HN 0.825 nan 8.280 nan 0.000 0.455 200 L N 6.433 127.434 121.223 -0.370 0.000 2.255 200 L HA 0.741 5.085 4.340 0.007 0.000 0.289 200 L C -0.875 175.580 176.870 -0.692 0.000 1.046 200 L CA -0.065 54.566 54.840 -0.348 0.000 0.816 200 L CB 0.081 42.060 42.059 -0.133 0.000 1.197 200 L HN 0.691 nan 8.230 nan 0.000 0.427 201 K N 2.642 122.711 120.400 -0.552 0.000 2.507 201 K HA 0.562 4.886 4.320 0.007 0.000 0.252 201 K C -0.094 176.341 176.600 -0.274 0.000 0.943 201 K CA -0.137 55.843 56.287 -0.511 0.000 0.808 201 K CB 0.679 32.934 32.500 -0.409 0.000 1.142 201 K HN 0.639 nan 8.250 nan 0.000 0.426 202 D N 1.206 121.436 120.400 -0.283 0.000 2.716 202 D HA -0.267 4.377 4.640 0.007 0.000 0.239 202 D C 0.680 176.813 176.300 -0.278 0.000 1.125 202 D CA 2.369 56.229 54.000 -0.234 0.000 0.681 202 D CB -1.953 38.753 40.800 -0.157 0.000 1.070 202 D HN 1.901 nan 8.370 nan 0.000 0.432 203 N N -1.910 116.615 118.700 -0.291 0.000 2.741 203 N HA -0.286 4.458 4.740 0.007 0.000 0.251 203 N C 0.195 175.670 175.510 -0.059 0.000 1.112 203 N CA 1.684 54.570 53.050 -0.275 0.000 0.750 203 N CB -1.656 36.369 38.487 -0.770 0.000 1.119 203 N HN 0.665 nan 8.380 nan 0.000 0.561 204 S N -0.657 115.023 115.700 -0.032 0.000 2.561 204 S HA 0.666 5.140 4.470 0.007 0.000 0.303 204 S C -0.295 174.387 174.600 0.137 0.000 1.110 204 S CA 0.362 58.621 58.200 0.098 0.000 1.034 204 S CB 1.302 64.546 63.200 0.074 0.000 1.010 204 S HN 0.602 nan 8.310 nan 0.000 0.482 205 T N 4.423 119.093 114.554 0.194 0.000 2.749 205 T HA 0.408 4.762 4.350 0.007 0.000 0.287 205 T C -0.215 174.527 174.700 0.071 0.000 0.970 205 T CA -0.533 61.639 62.100 0.121 0.000 0.980 205 T CB 0.747 69.677 68.868 0.104 0.000 0.924 205 T HN 0.522 nan 8.240 nan 0.000 0.456 206 R N 3.563 124.029 120.500 -0.058 0.000 2.265 206 R HA 0.303 4.647 4.340 0.007 0.000 0.319 206 R C -0.642 175.494 176.300 -0.273 0.000 1.006 206 R CA -0.503 55.333 56.100 -0.439 0.000 0.880 206 R CB 0.039 30.202 30.300 -0.227 0.000 1.077 206 R HN 0.375 nan 8.270 nan 0.000 0.454 207 N N 4.931 123.410 118.700 -0.368 0.000 2.434 207 N HA 0.321 5.065 4.740 0.007 0.000 0.272 207 N C -0.665 174.508 175.510 -0.562 0.000 1.040 207 N CA -0.155 52.638 53.050 -0.428 0.000 0.956 207 N CB 1.098 39.372 38.487 -0.354 0.000 1.108 207 N HN 0.537 nan 8.380 nan 0.000 0.481 208 I N 2.277 122.457 120.570 -0.649 0.000 2.474 208 I HA 0.418 4.592 4.170 0.007 0.000 0.294 208 I C -0.806 174.873 176.117 -0.729 0.000 1.005 208 I CA -0.697 60.287 61.300 -0.526 0.000 1.113 208 I CB 1.152 38.985 38.000 -0.278 0.000 1.289 208 I HN 0.250 nan 8.210 nan 0.000 0.436 209 F N 7.032 126.908 119.950 -0.124 0.000 2.477 209 F HA 0.636 5.166 4.527 0.006 0.000 0.335 209 F C 0.028 175.833 175.800 0.009 0.000 1.130 209 F CA -0.732 57.244 58.000 -0.039 0.000 0.948 209 F CB 1.449 40.457 39.000 0.014 0.000 1.154 209 F HN 0.204 nan 8.300 nan 0.000 0.439 210 I N 1.121 121.781 120.570 0.150 0.000 3.074 210 I HA 0.838 5.012 4.170 0.007 0.000 0.310 210 I C -1.706 174.484 176.117 0.121 0.000 1.153 210 I CA -1.337 59.975 61.300 0.020 0.000 0.993 210 I CB 2.798 40.584 38.000 -0.356 0.000 1.237 210 I HN 0.579 nan 8.210 nan 0.000 0.443 211 Y N 0.165 120.471 120.300 0.008 0.000 2.638 211 Y HA 0.632 5.186 4.550 0.006 0.000 0.335 211 Y C -1.660 174.311 175.900 0.118 0.000 1.155 211 Y CA -1.058 57.025 58.100 -0.028 0.000 1.046 211 Y CB 1.042 39.262 38.460 -0.401 0.000 1.303 211 Y HN 0.777 nan 8.280 nan 0.000 0.460 212 H N 1.615 120.933 119.070 0.413 0.000 2.569 212 H HA 0.384 4.945 4.556 0.008 0.000 0.357 212 H C -0.030 175.686 175.328 0.647 0.000 1.153 212 H CA -0.332 55.991 56.048 0.458 0.000 1.193 212 H CB 2.401 32.368 29.762 0.342 0.000 1.602 212 H HN 1.044 nan 8.280 nan 0.000 0.523 213 E N 1.773 122.377 120.200 0.673 0.000 2.153 213 E HA -0.153 4.202 4.350 0.007 0.000 0.194 213 E C -0.256 176.749 176.600 0.676 0.000 0.988 213 E CA 1.067 57.820 56.400 0.588 0.000 0.811 213 E CB 0.239 30.169 29.700 0.383 0.000 0.746 213 E HN 0.439 nan 8.360 nan 0.000 0.466 214 D N -1.097 119.763 120.400 0.766 0.000 2.274 214 D HA 0.155 4.799 4.640 0.007 0.000 0.239 214 D C 0.977 177.273 176.300 -0.006 0.000 1.104 214 D CA -0.072 54.127 54.000 0.331 0.000 0.840 214 D CB 1.337 42.240 40.800 0.172 0.000 1.100 214 D HN 0.016 nan 8.370 nan 0.000 0.477 215 G N 3.731 112.368 108.800 -0.272 0.000 2.440 215 G HA2 -0.316 3.648 3.960 0.007 0.000 0.218 215 G HA3 -0.316 3.648 3.960 0.007 0.000 0.218 215 G C 1.394 176.168 174.900 -0.209 0.000 1.154 215 G CA 0.701 45.441 45.100 -0.601 0.000 0.767 215 G HN 0.530 nan 8.290 nan 0.000 0.552 216 K N 0.187 120.533 120.400 -0.090 0.000 2.057 216 K HA -0.125 4.199 4.320 0.007 0.000 0.207 216 K C 2.337 178.938 176.600 0.001 0.000 1.049 216 K CA 1.426 57.707 56.287 -0.010 0.000 0.931 216 K CB -0.069 32.437 32.500 0.010 0.000 0.714 216 K HN 0.129 nan 8.250 nan 0.000 0.440 217 E N 0.765 120.899 120.200 -0.110 0.000 2.110 217 E HA -0.177 4.177 4.350 0.007 0.000 0.193 217 E C 1.934 178.595 176.600 0.101 0.000 0.988 217 E CA 0.772 57.071 56.400 -0.168 0.000 0.804 217 E CB -0.209 29.053 29.700 -0.729 0.000 0.745 217 E HN 0.332 nan 8.360 nan 0.000 0.458 218 I N 0.176 120.834 120.570 0.146 0.000 2.500 218 I HA -0.154 4.020 4.170 0.007 0.000 0.252 218 I C 2.034 178.413 176.117 0.436 0.000 1.142 218 I CA 0.612 62.128 61.300 0.360 0.000 1.451 218 I CB 0.055 38.266 38.000 0.351 0.000 1.093 218 I HN -0.161 nan 8.210 nan 0.000 0.430 219 V N 0.482 120.591 119.914 0.324 0.000 2.453 219 V HA -0.210 3.914 4.120 0.007 0.000 0.247 219 V C 2.104 178.387 176.094 0.315 0.000 1.048 219 V CA 1.743 64.258 62.300 0.359 0.000 1.049 219 V CB -0.803 31.134 31.823 0.191 0.000 0.672 219 V HN 0.338 nan 8.190 nan 0.000 0.457 220 D N -0.730 119.819 120.400 0.248 0.000 2.123 220 D HA -0.210 4.434 4.640 0.007 0.000 0.196 220 D C 1.902 178.306 176.300 0.174 0.000 0.992 220 D CA 1.429 55.568 54.000 0.231 0.000 0.833 220 D CB -0.273 40.624 40.800 0.163 0.000 0.954 220 D HN 0.578 nan 8.370 nan 0.000 0.455 221 W N 0.328 121.713 121.300 0.142 0.000 2.338 221 W HA -0.174 4.489 4.660 0.006 0.000 0.304 221 W C 2.242 178.803 176.519 0.070 0.000 1.212 221 W CA 0.396 57.789 57.345 0.080 0.000 1.264 221 W CB -0.632 28.843 29.460 0.025 0.000 1.142 221 W HN -0.070 nan 8.180 nan 0.000 0.512 222 F N 1.670 121.734 119.950 0.191 0.000 2.095 222 F HA -0.271 4.260 4.527 0.007 0.000 0.298 222 F C 2.075 177.865 175.800 -0.017 0.000 1.104 222 F CA 1.989 60.001 58.000 0.019 0.000 1.232 222 F CB -0.851 38.179 39.000 0.049 0.000 0.987 222 F HN -0.188 nan 8.300 nan 0.000 0.475 223 N N 0.371 119.016 118.700 -0.092 0.000 2.354 223 N HA -0.035 4.709 4.740 0.007 0.000 0.179 223 N C 1.957 177.400 175.510 -0.112 0.000 1.021 223 N CA 0.987 53.870 53.050 -0.280 0.000 0.887 223 N CB -0.356 37.825 38.487 -0.510 0.000 0.974 223 N HN 0.414 nan 8.380 nan 0.000 0.437 224 A N 1.474 124.301 122.820 0.013 0.000 1.902 224 A HA -0.057 4.267 4.320 0.007 0.000 0.217 224 A C 2.358 179.887 177.584 -0.091 0.000 1.181 224 A CA 0.824 52.859 52.037 -0.002 0.000 0.623 224 A CB -0.710 18.289 19.000 -0.001 0.000 0.818 224 A HN 0.170 nan 8.150 nan 0.000 0.443 225 L N -1.000 120.190 121.223 -0.055 0.000 2.042 225 L HA -0.229 4.115 4.340 0.007 0.000 0.210 225 L C 2.912 179.667 176.870 -0.193 0.000 1.076 225 L CA 1.664 56.451 54.840 -0.088 0.000 0.749 225 L CB -0.399 41.621 42.059 -0.065 0.000 0.893 225 L HN 0.369 nan 8.230 nan 0.000 0.432 226 R N -0.510 119.803 120.500 -0.311 0.000 2.075 226 R HA -0.108 4.236 4.340 0.007 0.000 0.232 226 R C 2.432 178.524 176.300 -0.348 0.000 1.126 226 R CA 1.172 57.096 56.100 -0.294 0.000 0.963 226 R CB -0.507 29.597 30.300 -0.328 0.000 0.858 226 R HN 0.352 nan 8.270 nan 0.000 0.435 227 A N 1.481 123.883 122.820 -0.697 0.000 1.883 227 A HA -0.176 4.148 4.320 0.007 0.000 0.217 227 A C 2.395 179.543 177.584 -0.726 0.000 1.186 227 A CA 1.890 53.149 52.037 -1.296 0.000 0.624 227 A CB -0.756 17.413 19.000 -1.386 0.000 0.822 227 A HN 0.406 nan 8.150 nan 0.000 0.444 228 A N -0.640 121.981 122.820 -0.332 0.000 1.933 228 A HA -0.139 4.185 4.320 0.007 0.000 0.218 228 A C 2.241 179.824 177.584 -0.001 0.000 1.175 228 A CA 1.369 53.350 52.037 -0.093 0.000 0.628 228 A CB -0.437 18.548 19.000 -0.025 0.000 0.814 228 A HN 0.465 nan 8.150 nan 0.000 0.444 229 R N -1.747 118.742 120.500 -0.018 0.000 2.092 229 R HA -0.096 4.248 4.340 0.007 0.000 0.231 229 R C 1.952 178.365 176.300 0.188 0.000 1.119 229 R CA 1.422 57.582 56.100 0.101 0.000 0.970 229 R CB -0.794 29.541 30.300 0.059 0.000 0.864 229 R HN 0.622 nan 8.270 nan 0.000 0.440 230 F N 1.259 121.154 119.950 -0.092 0.000 2.146 230 F HA -0.147 4.384 4.527 0.007 0.000 0.298 230 F C 2.039 177.875 175.800 0.060 0.000 1.096 230 F CA 1.528 59.503 58.000 -0.042 0.000 1.275 230 F CB -0.385 38.548 39.000 -0.112 0.000 1.008 230 F HN 0.097 nan 8.300 nan 0.000 0.480 231 H N -2.716 116.351 119.070 -0.005 0.000 2.363 231 H HA -0.167 4.393 4.556 0.007 0.000 0.301 231 H C 1.993 177.270 175.328 -0.084 0.000 1.074 231 H CA 1.393 57.374 56.048 -0.112 0.000 1.354 231 H CB -0.482 29.277 29.762 -0.005 0.000 1.397 231 H HN 0.400 nan 8.280 nan 0.000 0.516 232 Y N 1.737 122.070 120.300 0.053 0.000 2.128 232 Y HA -0.239 4.315 4.550 0.007 0.000 0.284 232 Y C 2.059 177.975 175.900 0.027 0.000 1.154 232 Y CA 1.379 59.494 58.100 0.026 0.000 1.149 232 Y CB -0.504 37.969 38.460 0.023 0.000 0.976 232 Y HN 0.056 nan 8.280 nan 0.000 0.505 233 L N 0.097 121.274 121.223 -0.077 0.000 2.201 233 L HA -0.223 4.122 4.340 0.007 0.000 0.212 233 L C 2.533 179.348 176.870 -0.092 0.000 1.105 233 L CA 1.352 56.171 54.840 -0.035 0.000 0.775 233 L CB -0.565 41.590 42.059 0.160 0.000 0.913 233 L HN 0.335 nan 8.230 nan 0.000 0.440 234 Q N -0.820 118.848 119.800 -0.219 0.000 2.167 234 Q HA -0.145 4.200 4.340 0.007 0.000 0.202 234 Q C 2.295 178.193 176.000 -0.169 0.000 0.970 234 Q CA 1.193 56.860 55.803 -0.227 0.000 0.855 234 Q CB 0.124 28.651 28.738 -0.353 0.000 0.911 234 Q HN 0.363 nan 8.270 nan 0.000 0.438 235 V N -0.103 119.679 119.914 -0.219 0.000 2.599 235 V HA -0.056 4.068 4.120 0.007 0.000 0.245 235 V C 1.969 177.876 176.094 -0.312 0.000 1.046 235 V CA 1.389 63.557 62.300 -0.219 0.000 1.065 235 V CB -0.188 31.527 31.823 -0.181 0.000 0.703 235 V HN 0.304 nan 8.190 nan 0.000 0.464 236 A N -0.974 121.539 122.820 -0.510 0.000 2.014 236 A HA 0.058 4.382 4.320 0.007 0.000 0.218 236 A C 0.996 178.069 177.584 -0.853 0.000 1.163 236 A CA 1.113 52.713 52.037 -0.729 0.000 0.652 236 A CB -0.264 18.090 19.000 -1.077 0.000 0.808 236 A HN 0.510 nan 8.150 nan 0.000 0.449 237 F N 0.309 120.141 119.950 -0.196 0.000 2.646 237 F HA 0.306 4.837 4.527 0.007 0.000 0.336 237 F C -2.635 173.110 175.800 -0.091 0.000 1.437 237 F CA -2.349 55.587 58.000 -0.107 0.000 1.142 237 F CB 1.337 40.294 39.000 -0.072 0.000 1.530 237 F HN -0.006 nan 8.300 nan 0.000 0.591 238 P HA 0.372 nan 4.420 nan 0.000 0.277 238 P C 0.898 178.218 177.300 0.034 0.000 1.240 238 P CA 0.395 63.495 63.100 0.001 0.000 0.798 238 P CB 1.728 33.404 31.700 -0.040 0.000 0.979 239 G N 0.389 109.207 108.800 0.030 0.000 2.268 239 G HA2 -0.175 3.789 3.960 0.007 0.000 0.240 239 G HA3 -0.175 3.789 3.960 0.007 0.000 0.240 239 G C 0.339 175.269 174.900 0.050 0.000 1.010 239 G CA 0.114 45.237 45.100 0.038 0.000 0.618 239 G HN 0.880 nan 8.290 nan 0.000 0.516 240 A N 0.912 123.771 122.820 0.066 0.000 2.366 240 A HA 0.720 5.044 4.320 0.007 0.000 0.272 240 A C 0.938 178.558 177.584 0.059 0.000 1.135 240 A CA 0.978 53.052 52.037 0.061 0.000 0.804 240 A CB 0.405 19.447 19.000 0.071 0.000 1.064 240 A HN 1.958 nan 8.150 nan 0.000 0.499 241 S N 2.112 117.848 115.700 0.060 0.000 2.579 241 S HA 0.099 4.573 4.470 0.007 0.000 0.275 241 S C 0.290 174.962 174.600 0.120 0.000 1.345 241 S CA -0.047 58.199 58.200 0.077 0.000 1.031 241 S CB 0.626 63.864 63.200 0.063 0.000 0.892 241 S HN 0.620 nan 8.310 nan 0.000 0.529 242 D N 1.919 122.420 120.400 0.169 0.000 2.123 242 D HA -0.071 4.573 4.640 0.007 0.000 0.196 242 D C 2.233 178.657 176.300 0.207 0.000 0.992 242 D CA 1.806 55.987 54.000 0.303 0.000 0.833 242 D CB -0.928 40.083 40.800 0.352 0.000 0.954 242 D HN 0.737 nan 8.370 nan 0.000 0.455 243 A N 0.874 123.763 122.820 0.115 0.000 1.940 243 A HA -0.221 4.103 4.320 0.007 0.000 0.219 243 A C 2.159 179.779 177.584 0.059 0.000 1.176 243 A CA 2.736 54.811 52.037 0.063 0.000 0.631 243 A CB -1.144 17.880 19.000 0.041 0.000 0.814 243 A HN 0.374 nan 8.150 nan 0.000 0.446 244 D N -0.704 119.736 120.400 0.066 0.000 2.277 244 D HA 0.226 4.870 4.640 0.007 0.000 0.208 244 D C 1.880 178.210 176.300 0.049 0.000 0.962 244 D CA 1.166 55.191 54.000 0.042 0.000 0.865 244 D CB -0.311 40.505 40.800 0.026 0.000 0.939 244 D HN 0.448 nan 8.370 nan 0.000 0.510 245 L N -0.245 121.044 121.223 0.110 0.000 2.253 245 L HA 0.026 4.370 4.340 0.007 0.000 0.205 245 L C 2.832 179.810 176.870 0.179 0.000 1.078 245 L CA 0.267 55.201 54.840 0.157 0.000 0.805 245 L CB 0.091 42.306 42.059 0.259 0.000 0.963 245 L HN 0.146 nan 8.230 nan 0.000 0.459 246 V N 1.060 121.065 119.914 0.153 0.000 2.392 246 V HA -0.157 3.967 4.120 0.007 0.000 0.249 246 V C -0.334 175.785 176.094 0.043 0.000 1.059 246 V CA 1.906 64.244 62.300 0.062 0.000 1.051 246 V CB -1.595 30.214 31.823 -0.025 0.000 0.658 246 V HN 0.380 nan 8.190 nan 0.000 0.455 247 P HA -0.072 nan 4.420 nan 0.000 0.233 247 P C 1.029 178.354 177.300 0.043 0.000 1.167 247 P CA 1.012 64.133 63.100 0.035 0.000 0.770 247 P CB -0.081 31.632 31.700 0.022 0.000 0.837 248 K N -0.473 119.958 120.400 0.051 0.000 2.426 248 K HA 0.165 4.489 4.320 0.007 0.000 0.193 248 K C 1.933 178.571 176.600 0.064 0.000 1.028 248 K CA 0.131 56.449 56.287 0.051 0.000 1.047 248 K CB -0.157 32.366 32.500 0.038 0.000 0.821 248 K HN 0.203 nan 8.250 nan 0.000 0.513 249 L N 1.153 122.415 121.223 0.065 0.000 2.017 249 L HA -0.116 4.228 4.340 0.007 0.000 0.208 249 L C 1.062 177.928 176.870 -0.007 0.000 1.073 249 L CA 0.891 55.758 54.840 0.044 0.000 0.745 249 L CB -0.310 41.762 42.059 0.022 0.000 0.894 249 L HN 0.150 nan 8.230 nan 0.000 0.432 250 S N -1.842 113.855 115.700 -0.005 0.000 2.537 250 S HA 0.553 5.027 4.470 0.007 0.000 0.270 250 S C -0.744 173.866 174.600 0.018 0.000 1.142 250 S CA -0.987 57.206 58.200 -0.012 0.000 0.870 250 S CB 2.479 65.639 63.200 -0.066 0.000 1.112 250 S HN -0.010 nan 8.310 nan 0.000 0.466 251 R N 1.864 122.362 120.500 -0.004 0.000 2.437 251 R HA 0.625 4.970 4.340 0.007 0.000 0.310 251 R C -0.740 175.487 176.300 -0.122 0.000 0.955 251 R CA -0.907 55.186 56.100 -0.012 0.000 0.851 251 R CB 1.035 31.355 30.300 0.033 0.000 1.161 251 R HN 0.842 nan 8.270 nan 0.000 0.446 252 N N 1.324 119.960 118.700 -0.105 0.000 2.524 252 N HA 0.244 4.988 4.740 0.007 0.000 0.283 252 N C -0.332 175.100 175.510 -0.129 0.000 1.142 252 N CA -0.266 52.658 53.050 -0.211 0.000 0.984 252 N CB 0.556 38.990 38.487 -0.089 0.000 1.155 252 N HN 0.528 nan 8.380 nan 0.000 0.467 253 Y N 0.834 121.154 120.300 0.034 0.000 2.497 253 Y HA 0.015 4.569 4.550 0.007 0.000 0.334 253 Y C 1.915 177.802 175.900 -0.022 0.000 1.199 253 Y CA -0.716 57.398 58.100 0.024 0.000 1.425 253 Y CB 0.785 39.275 38.460 0.049 0.000 1.291 253 Y HN 0.366 nan 8.280 nan 0.000 0.562 254 L N 1.337 122.642 121.223 0.137 0.000 2.027 254 L HA -0.116 4.228 4.340 0.007 0.000 0.206 254 L C 0.542 177.340 176.870 -0.120 0.000 1.074 254 L CA 1.438 56.273 54.840 -0.007 0.000 0.745 254 L CB -0.180 41.864 42.059 -0.026 0.000 0.898 254 L HN 0.500 nan 8.230 nan 0.000 0.433 255 K N -0.327 119.970 120.400 -0.171 0.000 2.542 255 K HA 0.396 4.720 4.320 0.007 0.000 0.259 255 K C -1.506 174.847 176.600 -0.411 0.000 0.932 255 K CA -0.349 55.645 56.287 -0.488 0.000 0.820 255 K CB 1.837 33.741 32.500 -0.994 0.000 1.345 255 K HN -0.080 nan 8.250 nan 0.000 0.432 256 E N 1.281 121.221 120.200 -0.433 0.000 2.314 256 E HA 0.748 5.102 4.350 0.007 0.000 0.272 256 E C -1.007 175.269 176.600 -0.541 0.000 0.884 256 E CA -1.109 55.103 56.400 -0.313 0.000 0.753 256 E CB 2.101 31.807 29.700 0.010 0.000 1.213 256 E HN 0.821 nan 8.360 nan 0.000 0.432 257 G N 1.159 109.445 108.800 -0.856 0.000 2.328 257 G HA2 0.108 4.072 3.960 0.007 0.000 0.299 257 G HA3 0.108 4.072 3.960 0.007 0.000 0.299 257 G C -1.824 172.849 174.900 -0.378 0.000 1.435 257 G CA -1.018 43.582 45.100 -0.833 0.000 0.865 257 G HN 0.374 nan 8.290 nan 0.000 0.601 258 Y N 0.288 120.674 120.300 0.143 0.000 2.442 258 Y HA 0.563 5.117 4.550 0.007 0.000 0.330 258 Y C 1.357 177.510 175.900 0.422 0.000 1.129 258 Y CA 0.312 58.681 58.100 0.447 0.000 1.365 258 Y CB 0.839 39.652 38.460 0.588 0.000 1.233 258 Y HN 0.341 nan 8.280 nan 0.000 0.529 259 M N 2.044 122.036 119.600 0.653 0.000 2.631 259 M HA 0.336 4.821 4.480 0.007 0.000 0.288 259 M C -1.015 175.649 176.300 0.607 0.000 1.260 259 M CA -0.895 54.680 55.300 0.457 0.000 0.842 259 M CB 2.641 35.024 32.600 -0.361 0.000 1.743 259 M HN 0.545 nan 8.290 nan 0.000 0.461 260 E N 0.952 121.455 120.200 0.506 0.000 2.277 260 E HA 0.411 4.765 4.350 0.007 0.000 0.274 260 E C -0.804 176.079 176.600 0.470 0.000 1.022 260 E CA -0.563 56.056 56.400 0.364 0.000 0.853 260 E CB 1.617 31.407 29.700 0.151 0.000 1.086 260 E HN 0.415 nan 8.360 nan 0.000 0.397 271 R N 2.616 123.174 120.500 0.097 0.000 2.534 271 R HA 0.377 4.721 4.340 0.007 0.000 0.301 271 R C -0.547 175.804 176.300 0.085 0.000 0.961 271 R CA -1.022 55.106 56.100 0.048 0.000 0.871 271 R CB 2.427 32.742 30.300 0.026 0.000 1.170 271 R HN 0.543 nan 8.270 nan 0.000 0.446 272 K N 3.426 123.844 120.400 0.030 0.000 2.379 272 K HA 0.118 4.442 4.320 0.007 0.000 0.284 272 K C -0.487 176.267 176.600 0.257 0.000 1.044 272 K CA 0.030 56.378 56.287 0.102 0.000 0.974 272 K CB 0.518 32.990 32.500 -0.046 0.000 0.962 272 K HN 0.367 nan 8.250 nan 0.000 0.474 273 R N 3.538 124.303 120.500 0.442 0.000 2.725 273 R HA 0.201 4.545 4.340 0.007 0.000 0.277 273 R C -0.887 175.804 176.300 0.651 0.000 0.987 273 R CA -0.701 55.662 56.100 0.437 0.000 0.901 273 R CB 1.142 31.505 30.300 0.105 0.000 1.207 273 R HN 0.734 nan 8.270 nan 0.000 0.463 274 W N 4.226 125.771 121.300 0.408 0.000 2.304 274 W HA 0.277 4.942 4.660 0.008 0.000 0.313 274 W C -1.354 175.274 176.519 0.182 0.000 1.323 274 W CA -0.056 57.426 57.345 0.228 0.000 1.223 274 W CB 0.382 29.863 29.460 0.034 0.000 1.237 274 W HN 0.375 nan 8.180 nan 0.000 0.535 275 F N 3.214 122.975 119.950 -0.315 0.000 2.480 275 F HA 0.355 4.886 4.527 0.007 0.000 0.329 275 F C 0.426 176.108 175.800 -0.197 0.000 1.091 275 F CA -0.380 57.533 58.000 -0.145 0.000 0.972 275 F CB 2.103 40.917 39.000 -0.310 0.000 1.150 275 F HN -0.070 nan 8.300 nan 0.000 0.467 276 T N 3.666 118.352 114.554 0.220 0.000 2.841 276 T HA 0.357 4.712 4.350 0.007 0.000 0.285 276 T C -0.836 173.938 174.700 0.125 0.000 0.991 276 T CA -0.490 61.664 62.100 0.091 0.000 0.966 276 T CB 1.205 70.044 68.868 -0.049 0.000 0.962 276 T HN 0.467 nan 8.240 nan 0.000 0.438 277 M N 3.645 123.334 119.600 0.148 0.000 2.080 277 M HA 0.449 4.934 4.480 0.007 0.000 0.350 277 M C -0.138 176.209 176.300 0.078 0.000 1.143 277 M CA -0.091 55.307 55.300 0.163 0.000 1.064 277 M CB -0.414 32.330 32.600 0.239 0.000 1.429 277 M HN 0.707 nan 8.290 nan 0.000 0.418 278 D N 3.650 124.071 120.400 0.035 0.000 2.493 278 D HA 0.469 5.113 4.640 0.007 0.000 0.235 278 D C 0.466 176.823 176.300 0.095 0.000 1.117 278 D CA -0.062 54.015 54.000 0.128 0.000 0.930 278 D CB 0.300 41.153 40.800 0.088 0.000 1.010 278 D HN 0.853 nan 8.370 nan 0.000 0.514 279 D N 0.550 121.004 120.400 0.089 0.000 4.578 279 D HA -0.258 4.386 4.640 0.007 0.000 0.137 279 D C 1.277 177.548 176.300 -0.047 0.000 0.706 279 D CA 1.736 55.755 54.000 0.033 0.000 1.148 279 D CB -0.613 40.215 40.800 0.047 0.000 0.624 279 D HN 0.413 nan 8.370 nan 0.000 0.567 280 R N 0.197 120.623 120.500 -0.124 0.000 2.334 280 R HA 0.208 4.552 4.340 0.007 0.000 0.216 280 R C 0.547 176.607 176.300 -0.399 0.000 0.905 280 R CA 0.036 55.914 56.100 -0.370 0.000 1.064 280 R CB 0.409 30.348 30.300 -0.602 0.000 1.046 280 R HN 0.079 nan 8.270 nan 0.000 0.508 281 R N 1.517 121.919 120.500 -0.164 0.000 2.358 281 R HA 0.194 4.539 4.340 0.007 0.000 0.309 281 R C -1.397 174.847 176.300 -0.093 0.000 1.026 281 R CA -0.563 55.464 56.100 -0.122 0.000 0.909 281 R CB 0.717 31.015 30.300 -0.004 0.000 1.153 281 R HN -0.092 nan 8.270 nan 0.000 0.515 282 L N 5.564 126.701 121.223 -0.144 0.000 2.268 282 L HA 0.416 4.760 4.340 0.007 0.000 0.289 282 L C -0.899 175.927 176.870 -0.073 0.000 1.064 282 L CA 0.369 55.176 54.840 -0.056 0.000 0.824 282 L CB 0.825 42.796 42.059 -0.148 0.000 1.202 282 L HN 0.636 nan 8.230 nan 0.000 0.433 283 M N 5.535 125.106 119.600 -0.048 0.000 2.537 283 M HA 0.492 4.976 4.480 0.007 0.000 0.324 283 M C -1.236 174.881 176.300 -0.306 0.000 1.187 283 M CA -0.668 54.482 55.300 -0.250 0.000 0.993 283 M CB 1.891 34.335 32.600 -0.260 0.000 1.666 283 M HN 0.556 nan 8.290 nan 0.000 0.461 284 Y N -0.392 119.484 120.300 -0.707 0.000 2.524 284 Y HA 0.879 5.433 4.550 0.007 0.000 0.347 284 Y C -1.995 173.467 175.900 -0.729 0.000 1.005 284 Y CA -1.656 55.950 58.100 -0.824 0.000 1.025 284 Y CB 1.098 38.772 38.460 -1.309 0.000 1.275 284 Y HN 0.504 nan 8.280 nan 0.000 0.460 285 F N 1.023 120.991 119.950 0.030 0.000 2.603 285 F HA 0.573 5.104 4.527 0.007 0.000 0.317 285 F C 0.873 176.801 175.800 0.214 0.000 1.066 285 F CA -1.297 56.768 58.000 0.108 0.000 0.941 285 F CB 2.383 41.479 39.000 0.162 0.000 1.291 285 F HN 0.483 nan 8.300 nan 0.000 0.472 286 K N -0.215 120.402 120.400 0.361 0.000 2.031 286 K HA -0.055 4.269 4.320 0.007 0.000 0.205 286 K C -0.345 176.436 176.600 0.303 0.000 1.049 286 K CA 1.373 57.834 56.287 0.291 0.000 0.939 286 K CB 0.001 32.622 32.500 0.200 0.000 0.717 286 K HN 0.599 nan 8.250 nan 0.000 0.438 287 D N -1.496 119.054 120.400 0.250 0.000 2.481 287 D HA 0.146 4.790 4.640 0.007 0.000 0.244 287 D C -2.190 174.091 176.300 -0.032 0.000 1.057 287 D CA -2.437 51.636 54.000 0.122 0.000 0.848 287 D CB 1.941 42.768 40.800 0.044 0.000 1.388 287 D HN -0.293 nan 8.370 nan 0.000 0.475 288 P HA -0.080 nan 4.420 nan 0.000 0.217 288 P C 0.792 177.726 177.300 -0.611 0.000 1.148 288 P CA 1.064 63.682 63.100 -0.804 0.000 0.828 288 P CB 0.192 31.128 31.700 -1.273 0.000 0.783 289 L N -1.677 119.254 121.223 -0.488 0.000 2.628 289 L HA 0.141 4.486 4.340 0.007 0.000 0.229 289 L C 0.153 176.934 176.870 -0.148 0.000 1.137 289 L CA -0.303 54.182 54.840 -0.592 0.000 0.909 289 L CB -0.572 41.101 42.059 -0.643 0.000 1.137 289 L HN -0.108 nan 8.230 nan 0.000 0.470 290 D N 0.859 121.242 120.400 -0.028 0.000 2.472 290 D HA 0.011 4.655 4.640 0.007 0.000 0.237 290 D C 1.086 177.513 176.300 0.211 0.000 1.141 290 D CA 0.447 54.538 54.000 0.151 0.000 0.875 290 D CB 1.503 42.490 40.800 0.311 0.000 1.192 290 D HN 0.101 nan 8.370 nan 0.000 0.450 291 A N 2.412 125.322 122.820 0.151 0.000 1.968 291 A HA -0.014 4.310 4.320 0.007 0.000 0.217 291 A C 0.424 177.836 177.584 -0.287 0.000 1.169 291 A CA 0.947 52.940 52.037 -0.074 0.000 0.638 291 A CB -0.045 18.888 19.000 -0.111 0.000 0.812 291 A HN 0.465 nan 8.150 nan 0.000 0.446 292 F N -1.828 118.259 119.950 0.229 0.000 2.576 292 F HA 0.617 5.148 4.527 0.007 0.000 0.313 292 F C 0.469 176.357 175.800 0.146 0.000 1.078 292 F CA -0.848 57.259 58.000 0.179 0.000 0.921 292 F CB 1.705 40.750 39.000 0.074 0.000 1.232 292 F HN 0.112 nan 8.300 nan 0.000 0.459 293 A N 3.005 125.876 122.820 0.085 0.000 2.498 293 A HA 0.247 4.572 4.320 0.007 0.000 0.239 293 A C 1.448 178.779 177.584 -0.422 0.000 1.068 293 A CA -0.310 51.333 52.037 -0.657 0.000 0.766 293 A CB 0.421 18.954 19.000 -0.778 0.000 1.003 293 A HN 0.878 nan 8.150 nan 0.000 0.497 294 R N 1.399 121.540 120.500 -0.599 0.000 2.070 294 R HA -0.062 4.282 4.340 0.007 0.000 0.233 294 R C 1.032 176.959 176.300 -0.622 0.000 1.137 294 R CA 1.552 57.371 56.100 -0.469 0.000 0.945 294 R CB -0.494 29.585 30.300 -0.370 0.000 0.845 294 R HN 0.915 nan 8.270 nan 0.000 0.430 295 G N -0.557 107.506 108.800 -1.229 0.000 2.684 295 G HA2 0.502 4.466 3.960 0.007 0.000 0.290 295 G HA3 0.502 4.466 3.960 0.007 0.000 0.290 295 G C -1.571 172.907 174.900 -0.703 0.000 1.425 295 G CA -0.573 44.039 45.100 -0.813 0.000 0.822 295 G HN -0.012 nan 8.290 nan 0.000 0.482 296 E N -0.838 119.155 120.200 -0.345 0.000 2.340 296 E HA 0.553 4.907 4.350 0.007 0.000 0.273 296 E C -1.388 174.972 176.600 -0.399 0.000 0.891 296 E CA -0.837 55.325 56.400 -0.397 0.000 0.757 296 E CB 3.205 32.561 29.700 -0.573 0.000 1.231 296 E HN 0.231 nan 8.360 nan 0.000 0.439 297 V N 2.794 122.470 119.914 -0.396 0.000 2.487 297 V HA 0.308 4.432 4.120 0.007 0.000 0.298 297 V C -0.769 175.104 176.094 -0.368 0.000 1.028 297 V CA -0.808 61.213 62.300 -0.466 0.000 0.860 297 V CB 1.115 32.553 31.823 -0.641 0.000 0.991 297 V HN 0.582 nan 8.190 nan 0.000 0.427 298 F N 5.975 125.692 119.950 -0.389 0.000 2.396 298 F HA 0.612 5.143 4.527 0.007 0.000 0.343 298 F C 0.059 175.706 175.800 -0.255 0.000 1.104 298 F CA -0.427 57.420 58.000 -0.254 0.000 1.161 298 F CB 0.776 39.748 39.000 -0.047 0.000 1.146 298 F HN 0.354 nan 8.300 nan 0.000 0.522 299 I N 6.728 126.659 120.570 -1.065 0.000 2.405 299 I HA 0.323 4.497 4.170 0.007 0.000 0.280 299 I C 0.665 175.976 176.117 -1.344 0.000 1.027 299 I CA -0.466 60.264 61.300 -0.950 0.000 1.161 299 I CB 0.668 38.343 38.000 -0.543 0.000 1.300 299 I HN 0.751 nan 8.210 nan 0.000 0.463 300 G N 4.012 111.731 108.800 -1.801 0.000 2.504 300 G HA2 0.393 4.358 3.960 0.007 0.000 0.257 300 G HA3 0.393 4.358 3.960 0.007 0.000 0.257 300 G C 0.099 174.734 174.900 -0.441 0.000 1.451 300 G CA -0.325 44.164 45.100 -1.019 0.000 1.059 300 G HN 0.589 nan 8.290 nan 0.000 0.550 301 S N -1.966 113.698 115.700 -0.061 0.000 2.693 301 S HA 0.545 5.019 4.470 0.007 0.000 0.276 301 S C 1.600 176.323 174.600 0.205 0.000 1.192 301 S CA 0.424 58.662 58.200 0.064 0.000 0.994 301 S CB 1.366 64.608 63.200 0.071 0.000 1.012 301 S HN 1.006 nan 8.310 nan 0.000 0.550 302 K N 0.910 121.397 120.400 0.145 0.000 2.044 302 K HA -0.165 4.159 4.320 0.007 0.000 0.210 302 K C 1.806 178.493 176.600 0.145 0.000 1.049 302 K CA 2.368 58.740 56.287 0.142 0.000 0.927 302 K CB -1.838 30.722 32.500 0.099 0.000 0.713 302 K HN 0.830 nan 8.250 nan 0.000 0.443 303 E N 0.383 120.666 120.200 0.138 0.000 2.086 303 E HA -0.148 4.206 4.350 0.007 0.000 0.200 303 E C 2.183 178.884 176.600 0.169 0.000 1.012 303 E CA 1.829 58.312 56.400 0.140 0.000 0.812 303 E CB -0.368 29.422 29.700 0.150 0.000 0.743 303 E HN 0.551 nan 8.360 nan 0.000 0.453 304 S N -1.330 114.511 115.700 0.235 0.000 2.650 304 S HA 0.198 4.672 4.470 0.007 0.000 0.219 304 S C 1.040 175.767 174.600 0.210 0.000 0.960 304 S CA 0.631 59.006 58.200 0.292 0.000 0.925 304 S CB -0.262 63.173 63.200 0.393 0.000 0.775 304 S HN 0.458 nan 8.310 nan 0.000 0.525 305 G N 0.452 109.333 108.800 0.134 0.000 2.141 305 G HA2 -0.201 3.763 3.960 0.007 0.000 0.195 305 G HA3 -0.201 3.763 3.960 0.007 0.000 0.195 305 G C -0.413 174.377 174.900 -0.183 0.000 1.012 305 G CA -0.196 44.882 45.100 -0.036 0.000 0.696 305 G HN 0.503 nan 8.290 nan 0.000 0.508 306 Y N 0.897 121.240 120.300 0.072 0.000 2.352 306 Y HA 0.660 5.214 4.550 0.007 0.000 0.339 306 Y C 0.792 176.721 175.900 0.048 0.000 0.992 306 Y CA 0.087 58.223 58.100 0.060 0.000 1.100 306 Y CB 2.279 40.766 38.460 0.045 0.000 1.192 306 Y HN 0.393 nan 8.280 nan 0.000 0.458 307 T N -0.394 114.265 114.554 0.174 0.000 2.916 307 T HA 0.749 5.103 4.350 0.007 0.000 0.305 307 T C -1.283 173.489 174.700 0.120 0.000 1.119 307 T CA -0.916 61.261 62.100 0.128 0.000 1.008 307 T CB 1.226 70.146 68.868 0.088 0.000 1.129 307 T HN 0.259 nan 8.240 nan 0.000 0.480 308 V N 2.880 122.862 119.914 0.113 0.000 2.483 308 V HA 0.659 4.783 4.120 0.007 0.000 0.295 308 V C -0.371 175.762 176.094 0.064 0.000 1.035 308 V CA -0.835 61.533 62.300 0.113 0.000 0.896 308 V CB 1.128 33.052 31.823 0.168 0.000 0.986 308 V HN 0.834 nan 8.190 nan 0.000 0.447 309 L N 3.578 124.832 121.223 0.051 0.000 2.388 309 L HA 0.618 4.962 4.340 0.007 0.000 0.264 309 L C -0.199 176.665 176.870 -0.009 0.000 0.998 309 L CA -0.853 54.010 54.840 0.038 0.000 0.817 309 L CB 2.100 44.206 42.059 0.080 0.000 1.338 309 L HN 0.616 nan 8.230 nan 0.000 0.414 310 H N 0.907 120.041 119.070 0.107 0.000 2.603 310 H HA 0.397 4.958 4.556 0.007 0.000 0.370 310 H C 0.506 175.890 175.328 0.094 0.000 1.225 310 H CA 0.682 56.793 56.048 0.105 0.000 1.410 310 H CB 1.366 31.180 29.762 0.086 0.000 1.495 310 H HN 0.824 nan 8.280 nan 0.000 0.602 311 G N -1.150 107.792 108.800 0.235 0.000 2.880 311 G HA2 -0.083 3.881 3.960 0.007 0.000 0.617 311 G HA3 -0.083 3.881 3.960 0.007 0.000 0.617 311 G C -0.564 174.404 174.900 0.114 0.000 1.493 311 G CA -0.246 44.945 45.100 0.151 0.000 0.916 311 G HN 0.679 nan 8.290 nan 0.000 0.553 312 F N 1.879 121.879 119.950 0.083 0.000 2.399 312 F HA 0.852 5.383 4.527 0.007 0.000 0.334 312 F C -0.001 175.832 175.800 0.055 0.000 1.097 312 F CA -0.959 57.084 58.000 0.072 0.000 1.076 312 F CB -0.112 38.924 39.000 0.060 0.000 1.162 312 F HN 0.906 nan 8.300 nan 0.000 0.495 322 P HA -0.193 nan 4.420 nan 0.000 0.216 322 P C 0.261 177.387 177.300 -0.291 0.000 1.157 322 P CA 1.848 64.806 63.100 -0.236 0.000 0.880 322 P CB 0.386 31.768 31.700 -0.530 0.000 0.791 323 H N -1.159 117.952 119.070 0.068 0.000 2.496 323 H HA 0.643 5.204 4.556 0.007 0.000 0.342 323 H C 0.685 176.064 175.328 0.085 0.000 1.170 323 H CA -0.296 55.794 56.048 0.070 0.000 1.274 323 H CB 0.913 30.713 29.762 0.063 0.000 1.538 323 H HN 0.090 nan 8.280 nan 0.000 0.542 324 G N 0.522 109.459 108.800 0.227 0.000 2.638 324 G HA2 0.589 4.553 3.960 0.007 0.000 0.302 324 G HA3 0.589 4.553 3.960 0.007 0.000 0.302 324 G C -1.256 173.757 174.900 0.189 0.000 1.365 324 G CA -0.658 44.548 45.100 0.177 0.000 0.987 324 G HN 0.557 nan 8.290 nan 0.000 0.495 325 I N 0.935 121.624 120.570 0.199 0.000 2.533 325 I HA 0.405 4.579 4.170 0.007 0.000 0.290 325 I C -0.503 175.746 176.117 0.220 0.000 1.056 325 I CA -0.704 60.721 61.300 0.208 0.000 1.057 325 I CB 2.850 41.019 38.000 0.281 0.000 1.240 325 I HN 0.282 nan 8.210 nan 0.000 0.423 326 T N 6.484 121.131 114.554 0.154 0.000 2.786 326 T HA 0.583 4.937 4.350 0.007 0.000 0.283 326 T C -0.195 174.583 174.700 0.130 0.000 0.992 326 T CA -0.313 61.847 62.100 0.099 0.000 0.954 326 T CB 1.168 70.070 68.868 0.056 0.000 0.934 326 T HN 0.282 nan 8.240 nan 0.000 0.440 327 I N 3.407 124.068 120.570 0.151 0.000 2.307 327 I HA 0.499 4.673 4.170 0.007 0.000 0.289 327 I C 0.326 176.547 176.117 0.174 0.000 1.021 327 I CA -0.862 60.537 61.300 0.165 0.000 1.224 327 I CB 0.997 39.094 38.000 0.161 0.000 1.376 327 I HN 0.507 nan 8.210 nan 0.000 0.470 328 V N 5.853 125.836 119.914 0.116 0.000 2.368 328 V HA 0.468 4.592 4.120 0.007 0.000 0.266 328 V C 0.627 176.732 176.094 0.018 0.000 1.045 328 V CA -0.187 62.142 62.300 0.048 0.000 0.899 328 V CB 0.872 32.704 31.823 0.015 0.000 1.006 328 V HN 0.735 nan 8.190 nan 0.000 0.470 329 T N 2.328 116.874 114.554 -0.012 0.000 2.944 329 T HA 0.599 4.954 4.350 0.007 0.000 0.284 329 T C -1.592 172.951 174.700 -0.262 0.000 1.010 329 T CA -1.624 60.343 62.100 -0.221 0.000 1.025 329 T CB 1.630 70.572 68.868 0.122 0.000 1.079 329 T HN 0.398 nan 8.240 nan 0.000 0.516 330 P HA -0.076 nan 4.420 nan 0.000 0.217 330 P C 0.514 177.754 177.300 -0.099 0.000 1.148 330 P CA 1.163 64.147 63.100 -0.194 0.000 0.834 330 P CB 0.120 31.726 31.700 -0.156 0.000 0.783 331 D N -2.180 118.178 120.400 -0.071 0.000 2.527 331 D HA 0.086 4.731 4.640 0.007 0.000 0.249 331 D C 1.424 177.669 176.300 -0.092 0.000 1.029 331 D CA 0.976 54.947 54.000 -0.049 0.000 0.951 331 D CB -0.262 40.537 40.800 -0.002 0.000 1.093 331 D HN 0.013 nan 8.370 nan 0.000 0.464 332 R N 0.105 120.527 120.500 -0.129 0.000 2.912 332 R HA 0.792 5.136 4.340 0.007 0.000 0.262 332 R C -0.238 175.869 176.300 -0.321 0.000 1.057 332 R CA -0.359 55.578 56.100 -0.271 0.000 0.981 332 R CB -0.265 29.774 30.300 -0.434 0.000 1.201 332 R HN 0.226 nan 8.270 nan 0.000 0.484 333 K N 0.813 120.973 120.400 -0.400 0.000 2.164 333 K HA 0.806 5.130 4.320 0.007 0.000 0.258 333 K C -1.196 175.068 176.600 -0.560 0.000 0.951 333 K CA -0.528 55.567 56.287 -0.319 0.000 0.844 333 K CB 1.010 33.394 32.500 -0.193 0.000 1.099 333 K HN 0.518 nan 8.250 nan 0.000 0.435 334 F N 0.633 120.469 119.950 -0.189 0.000 2.467 334 F HA 0.622 5.154 4.527 0.007 0.000 0.336 334 F C 0.570 175.986 175.800 -0.640 0.000 1.123 334 F CA -0.897 56.855 58.000 -0.412 0.000 0.964 334 F CB 1.998 40.808 39.000 -0.316 0.000 1.136 334 F HN 0.557 nan 8.300 nan 0.000 0.447 335 L N 4.029 124.890 121.223 -0.603 0.000 2.325 335 L HA 0.840 5.184 4.340 0.007 0.000 0.281 335 L C -1.502 175.025 176.870 -0.572 0.000 1.004 335 L CA -0.944 53.633 54.840 -0.438 0.000 0.823 335 L CB 0.488 42.459 42.059 -0.147 0.000 1.236 335 L HN 0.614 nan 8.230 nan 0.000 0.415 336 F N 2.367 122.390 119.950 0.121 0.000 2.532 336 F HA 0.815 5.346 4.527 0.007 0.000 0.321 336 F C 0.534 176.408 175.800 0.124 0.000 1.089 336 F CA -1.053 56.989 58.000 0.071 0.000 0.926 336 F CB 2.231 41.110 39.000 -0.202 0.000 1.168 336 F HN 0.766 nan 8.300 nan 0.000 0.459 337 A N 1.931 124.957 122.820 0.345 0.000 2.271 337 A HA 0.669 4.993 4.320 0.007 0.000 0.317 337 A C -1.007 176.814 177.584 0.394 0.000 1.245 337 A CA -0.541 51.652 52.037 0.259 0.000 0.857 337 A CB 0.161 19.192 19.000 0.052 0.000 1.175 337 A HN 0.891 nan 8.150 nan 0.000 0.512 338 C N 1.823 121.290 119.300 0.277 0.000 2.341 338 C HA 0.367 4.831 4.460 0.007 0.000 0.338 338 C C 1.839 176.825 174.990 -0.006 0.000 1.257 338 C CA -0.269 58.831 59.018 0.136 0.000 1.883 338 C CB 0.778 28.569 27.740 0.085 0.000 2.334 338 C HN 1.131 nan 8.230 nan 0.000 0.524 339 E N 1.086 120.911 120.200 -0.625 0.000 2.058 339 E HA -0.149 4.205 4.350 0.007 0.000 0.194 339 E C 1.054 177.505 176.600 -0.250 0.000 0.997 339 E CA 1.690 57.462 56.400 -1.048 0.000 0.801 339 E CB 0.269 29.156 29.700 -1.354 0.000 0.746 339 E HN 0.901 nan 8.360 nan 0.000 0.450 340 T N -4.556 109.890 114.554 -0.180 0.000 2.883 340 T HA 0.574 4.929 4.350 0.007 0.000 0.284 340 T C 0.772 175.158 174.700 -0.523 0.000 1.041 340 T CA -0.064 61.937 62.100 -0.165 0.000 1.007 340 T CB 1.556 70.336 68.868 -0.147 0.000 1.220 340 T HN 0.011 nan 8.240 nan 0.000 0.552 341 E N 0.186 120.007 120.200 -0.632 0.000 2.340 341 E HA 0.169 4.523 4.350 0.007 0.000 0.194 341 E C 2.229 178.668 176.600 -0.268 0.000 0.996 341 E CA 1.063 57.079 56.400 -0.640 0.000 0.869 341 E CB -0.846 28.590 29.700 -0.440 0.000 0.835 341 E HN 0.589 nan 8.360 nan 0.000 0.493 342 S N 0.988 116.571 115.700 -0.194 0.000 2.348 342 S HA -0.148 4.326 4.470 0.007 0.000 0.221 342 S C 1.734 176.250 174.600 -0.140 0.000 1.033 342 S CA 1.280 59.398 58.200 -0.135 0.000 1.010 342 S CB -0.212 62.921 63.200 -0.111 0.000 0.891 342 S HN 0.600 nan 8.310 nan 0.000 0.442 343 D N 0.879 121.197 120.400 -0.137 0.000 2.117 343 D HA -0.111 4.533 4.640 0.007 0.000 0.197 343 D C 2.079 178.388 176.300 0.015 0.000 0.987 343 D CA 0.826 54.769 54.000 -0.096 0.000 0.829 343 D CB -0.483 40.303 40.800 -0.023 0.000 0.961 343 D HN 0.419 nan 8.370 nan 0.000 0.460 344 Q N 0.689 120.481 119.800 -0.012 0.000 2.077 344 Q HA -0.244 4.100 4.340 0.007 0.000 0.206 344 Q C 2.310 178.325 176.000 0.025 0.000 0.989 344 Q CA 1.916 57.742 55.803 0.037 0.000 0.853 344 Q CB 0.069 28.788 28.738 -0.031 0.000 0.907 344 Q HN 0.053 nan 8.270 nan 0.000 0.418 345 R N 0.318 120.802 120.500 -0.026 0.000 2.081 345 R HA -0.141 4.203 4.340 0.007 0.000 0.235 345 R C 1.834 178.084 176.300 -0.083 0.000 1.131 345 R CA 2.028 58.119 56.100 -0.016 0.000 0.960 345 R CB -0.670 29.607 30.300 -0.038 0.000 0.856 345 R HN 0.595 nan 8.270 nan 0.000 0.436 346 E N -1.298 118.807 120.200 -0.160 0.000 2.072 346 E HA -0.134 4.220 4.350 0.007 0.000 0.191 346 E C 1.994 178.370 176.600 -0.373 0.000 0.985 346 E CA 1.644 57.878 56.400 -0.277 0.000 0.801 346 E CB -0.270 29.206 29.700 -0.374 0.000 0.750 346 E HN 0.612 nan 8.360 nan 0.000 0.452 347 W N 0.324 121.390 121.300 -0.390 0.000 2.355 347 W HA -0.197 4.467 4.660 0.007 0.000 0.309 347 W C 2.288 178.237 176.519 -0.951 0.000 1.206 347 W CA 0.420 57.336 57.345 -0.716 0.000 1.284 347 W CB -0.377 28.687 29.460 -0.660 0.000 1.145 347 W HN -0.081 nan 8.180 nan 0.000 0.502 348 V N 0.552 120.308 119.914 -0.263 0.000 2.343 348 V HA -0.331 3.793 4.120 0.007 0.000 0.247 348 V C 2.295 178.317 176.094 -0.120 0.000 1.051 348 V CA 2.018 64.216 62.300 -0.170 0.000 1.036 348 V CB -1.400 30.349 31.823 -0.123 0.000 0.654 348 V HN 0.260 nan 8.190 nan 0.000 0.451 349 A N -0.180 122.563 122.820 -0.128 0.000 1.908 349 A HA -0.153 4.171 4.320 0.007 0.000 0.218 349 A C 2.422 179.948 177.584 -0.096 0.000 1.181 349 A CA 2.156 54.140 52.037 -0.088 0.000 0.627 349 A CB -0.761 18.180 19.000 -0.098 0.000 0.818 349 A HN 0.586 nan 8.150 nan 0.000 0.445 350 A N -0.888 121.818 122.820 -0.191 0.000 1.902 350 A HA -0.036 4.288 4.320 0.007 0.000 0.217 350 A C 2.075 179.682 177.584 0.038 0.000 1.181 350 A CA 1.420 53.374 52.037 -0.139 0.000 0.623 350 A CB -0.815 18.036 19.000 -0.249 0.000 0.818 350 A HN 0.572 nan 8.150 nan 0.000 0.443 351 F N -1.041 118.911 119.950 0.005 0.000 2.259 351 F HA -0.150 4.381 4.527 0.007 0.000 0.298 351 F C 2.673 178.454 175.800 -0.030 0.000 1.088 351 F CA 0.985 58.970 58.000 -0.024 0.000 1.358 351 F CB -0.064 38.927 39.000 -0.015 0.000 1.040 351 F HN 0.257 nan 8.300 nan 0.000 0.505 352 Q N 1.466 121.359 119.800 0.156 0.000 2.172 352 Q HA -0.162 4.182 4.340 0.007 0.000 0.200 352 Q C 1.972 178.003 176.000 0.052 0.000 0.964 352 Q CA 1.376 57.233 55.803 0.089 0.000 0.855 352 Q CB -0.219 28.555 28.738 0.060 0.000 0.918 352 Q HN 0.277 nan 8.270 nan 0.000 0.444 353 K N -0.931 119.491 120.400 0.037 0.000 2.097 353 K HA -0.074 4.250 4.320 0.007 0.000 0.205 353 K C 1.789 178.389 176.600 0.001 0.000 1.050 353 K CA 1.094 57.389 56.287 0.013 0.000 0.938 353 K CB -0.191 32.309 32.500 0.001 0.000 0.718 353 K HN 0.234 nan 8.250 nan 0.000 0.442 354 A N 0.512 123.329 122.820 -0.005 0.000 1.898 354 A HA -0.083 4.241 4.320 0.007 0.000 0.216 354 A C 2.190 179.729 177.584 -0.075 0.000 1.181 354 A CA 1.402 53.395 52.037 -0.075 0.000 0.620 354 A CB -0.519 18.396 19.000 -0.142 0.000 0.819 354 A HN 0.165 nan 8.150 nan 0.000 0.442 355 V N 0.666 120.568 119.914 -0.021 0.000 2.427 355 V HA -0.178 3.946 4.120 0.007 0.000 0.248 355 V C 1.691 177.803 176.094 0.030 0.000 1.051 355 V CA 2.169 64.478 62.300 0.015 0.000 1.048 355 V CB -0.655 31.208 31.823 0.067 0.000 0.666 355 V HN 0.492 nan 8.190 nan 0.000 0.456 356 D N -0.551 119.866 120.400 0.027 0.000 2.363 356 D HA -0.006 4.638 4.640 0.007 0.000 0.220 356 D C 1.216 177.531 176.300 0.026 0.000 0.994 356 D CA 0.497 54.516 54.000 0.032 0.000 0.890 356 D CB -0.002 40.816 40.800 0.030 0.000 0.906 356 D HN 0.282 nan 8.370 nan 0.000 0.530 357 R N 1.238 121.745 120.500 0.012 0.000 2.393 357 R HA 0.316 4.660 4.340 0.007 0.000 0.310 357 R C -2.768 173.541 176.300 0.016 0.000 0.968 357 R CA -1.864 54.242 56.100 0.011 0.000 0.867 357 R CB 1.425 31.723 30.300 -0.002 0.000 1.124 357 R HN -0.216 nan 8.270 nan 0.000 0.450 358 P HA 0.046 nan 4.420 nan 0.000 0.267 358 P C -0.271 177.057 177.300 0.046 0.000 1.205 358 P CA 0.300 63.435 63.100 0.057 0.000 0.765 358 P CB 0.559 32.303 31.700 0.073 0.000 0.828 359 M N 2.530 122.150 119.600 0.033 0.000 2.252 359 M HA 0.098 4.582 4.480 0.007 0.000 0.333 359 M C 0.388 176.752 176.300 0.106 0.000 1.111 359 M CA 0.505 55.787 55.300 -0.030 0.000 1.140 359 M CB -0.030 32.344 32.600 -0.376 0.000 1.538 359 M HN 0.191 nan 8.290 nan 0.000 0.448 360 L N 3.087 124.368 121.223 0.098 0.000 2.387 360 L HA 0.311 4.656 4.340 0.007 0.000 0.266 360 L C -1.577 175.452 176.870 0.265 0.000 1.059 360 L CA -1.985 52.952 54.840 0.162 0.000 0.801 360 L CB 0.703 42.825 42.059 0.106 0.000 1.223 360 L HN 0.440 nan 8.230 nan 0.000 0.456 361 P HA -0.227 nan 4.420 nan 0.000 0.216 361 P C 1.167 178.592 177.300 0.208 0.000 1.153 361 P CA 1.023 64.268 63.100 0.242 0.000 0.858 361 P CB 0.233 32.016 31.700 0.139 0.000 0.789 362 Q N 0.286 120.177 119.800 0.153 0.000 2.167 362 Q HA -0.163 4.181 4.340 0.007 0.000 0.202 362 Q C 1.912 177.976 176.000 0.107 0.000 0.970 362 Q CA 1.692 57.566 55.803 0.118 0.000 0.855 362 Q CB -0.780 28.024 28.738 0.110 0.000 0.911 362 Q HN 0.324 nan 8.270 nan 0.000 0.438 363 E N -1.338 118.934 120.200 0.119 0.000 2.150 363 E HA -0.169 4.185 4.350 0.007 0.000 0.193 363 E C 1.602 178.166 176.600 -0.059 0.000 0.985 363 E CA 0.879 57.344 56.400 0.109 0.000 0.814 363 E CB -0.148 29.638 29.700 0.142 0.000 0.752 363 E HN 0.431 nan 8.360 nan 0.000 0.466 364 Y N 0.724 121.044 120.300 0.034 0.000 2.224 364 Y HA -0.172 4.382 4.550 0.007 0.000 0.289 364 Y C 2.392 178.247 175.900 -0.074 0.000 1.146 364 Y CA 1.095 59.184 58.100 -0.018 0.000 1.182 364 Y CB -0.380 38.096 38.460 0.028 0.000 0.983 364 Y HN 0.050 nan 8.280 nan 0.000 0.524 365 A N -0.621 122.256 122.820 0.096 0.000 1.930 365 A HA -0.127 4.197 4.320 0.007 0.000 0.217 365 A C 2.354 179.895 177.584 -0.072 0.000 1.175 365 A CA 1.872 53.919 52.037 0.017 0.000 0.627 365 A CB -1.105 17.910 19.000 0.026 0.000 0.815 365 A HN 0.236 nan 8.150 nan 0.000 0.443 366 V N 0.031 119.881 119.914 -0.108 0.000 2.307 366 V HA -0.246 3.878 4.120 0.007 0.000 0.245 366 V C 2.501 178.390 176.094 -0.342 0.000 1.045 366 V CA 2.141 64.347 62.300 -0.157 0.000 1.024 366 V CB -0.763 31.073 31.823 0.020 0.000 0.651 366 V HN 0.759 nan 8.190 nan 0.000 0.449 367 E N 0.589 120.379 120.200 -0.684 0.000 2.085 367 E HA -0.270 4.084 4.350 0.007 0.000 0.194 367 E C 2.244 178.737 176.600 -0.178 0.000 0.994 367 E CA 1.519 57.502 56.400 -0.696 0.000 0.801 367 E CB -0.221 29.136 29.700 -0.572 0.000 0.743 367 E HN 0.549 nan 8.360 nan 0.000 0.453 368 A N 0.395 123.152 122.820 -0.104 0.000 1.948 368 A HA -0.259 4.065 4.320 0.007 0.000 0.220 368 A C 1.942 179.485 177.584 -0.068 0.000 1.177 368 A CA 2.056 54.072 52.037 -0.033 0.000 0.636 368 A CB -0.945 18.051 19.000 -0.006 0.000 0.815 368 A HN 0.474 nan 8.150 nan 0.000 0.449 369 H N -1.770 117.133 119.070 -0.278 0.000 2.353 369 H HA 0.055 4.615 4.556 0.007 0.000 0.300 369 H C 0.153 175.216 175.328 -0.441 0.000 1.090 369 H CA 1.402 57.181 56.048 -0.449 0.000 1.327 369 H CB -0.115 29.206 29.762 -0.735 0.000 1.383 369 H HN 0.424 nan 8.280 nan 0.000 0.508 370 F N 0.000 119.950 119.950 -0.000 0.000 2.286 370 F HA 0.000 4.531 4.527 0.007 0.000 0.279 370 F CA 0.000 58.010 58.000 0.017 0.000 1.383 370 F CB 0.000 39.054 39.000 0.090 0.000 1.145 370 F HN 0.000 nan 8.300 nan 0.000 0.574